Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2 .chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.29407 -1.86704 -1.9997 C 0.36495 -0.97494 -1.65453 C 0.52668 0.0843 -0.59885 C -0.5939 -0.33993 0.38153 C -1.13374 -1.54232 -0.34334 C -1.14075 -2.78879 0.13047 H 1.11453 -2.61437 -2.76813 H -0.60526 -1.0012 -2.15471 H -1.53544 -1.35335 -1.34089 H -0.75 -3.02674 1.11816 H -1.54015 -3.61935 -0.44561 H 2.2752 -1.8815 -1.52851 H 0.36008 1.10095 -0.9836 H 1.52264 0.08208 -0.13669 H -0.21696 -0.5765 1.38527 H -1.34191 0.45661 0.50546 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60758 -0.34511 0.3935 C -1.14743 -1.5475 -0.33137 C -1.15444 -2.79397 0.14244 C 1.28038 -1.87222 -1.98773 C 0.35126 -0.98012 -1.64256 C 0.51299 0.07911 -0.58688 H -1.3556 0.45143 0.51743 H -1.54913 -1.35854 -1.32892 H -0.61895 -1.00638 -2.14273 H 1.50896 0.0769 -0.12472 H 0.34639 1.09577 -0.97162 H -0.23064 -0.58168 1.39724 H -1.55384 -3.62453 -0.43364 H -0.76369 -3.03192 1.13013 H 2.26151 -1.88668 -1.51654 H 1.10084 -2.61956 -2.75615 Iteration 1 RMS(Cart)= 0.09410018 RMS(Int)= 0.90977661 Iteration 2 RMS(Cart)= 0.05294236 RMS(Int)= 0.90412988 Iteration 3 RMS(Cart)= 0.04844374 RMS(Int)= 0.90233536 Iteration 4 RMS(Cart)= 0.04408276 RMS(Int)= 0.90317373 Iteration 5 RMS(Cart)= 0.03917142 RMS(Int)= 0.90597749 Iteration 6 RMS(Cart)= 0.03515136 RMS(Int)= 0.91014027 Iteration 7 RMS(Cart)= 0.03334078 RMS(Int)= 0.91347991 Iteration 8 RMS(Cart)= 0.01774409 RMS(Int)= 0.91573842 Iteration 9 RMS(Cart)= 0.00219504 RMS(Int)= 0.91663984 Iteration 10 RMS(Cart)= 0.00094082 RMS(Int)= 0.91698657 Iteration 11 RMS(Cart)= 0.00046696 RMS(Int)= 0.91712535 Iteration 12 RMS(Cart)= 0.00026155 RMS(Int)= 0.91718467 Iteration 13 RMS(Cart)= 0.00015774 RMS(Int)= 0.91721216 Iteration 14 RMS(Cart)= 0.00009834 RMS(Int)= 0.91722602 Iteration 15 RMS(Cart)= 0.00006212 RMS(Int)= 0.91723356 Iteration 16 RMS(Cart)= 0.00003943 RMS(Int)= 0.91723790 Iteration 17 RMS(Cart)= 0.00002508 RMS(Int)= 0.91724050 Iteration 18 RMS(Cart)= 0.00001596 RMS(Int)= 0.91724210 Iteration 19 RMS(Cart)= 0.00001016 RMS(Int)= 0.91724310 Iteration 20 RMS(Cart)= 0.00000647 RMS(Int)= 0.91724373 Iteration 21 RMS(Cart)= 0.00000412 RMS(Int)= 0.91724413 Iteration 22 RMS(Cart)= 0.00000262 RMS(Int)= 0.91724438 Iteration 23 RMS(Cart)= 0.00000167 RMS(Int)= 0.91724454 Iteration 24 RMS(Cart)= 0.00000106 RMS(Int)= 0.91724464 Iteration 25 RMS(Cart)= 0.00000068 RMS(Int)= 0.91724471 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.91724475 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.91724477 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.91724479 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.91724480 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.91724481 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91724481 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91724482 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91724482 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91724482 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6750 0.1613 0.1551 0.9615 2 6.3568 4.6776 -1.7156 -1.6792 0.9788 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6869 -0.1613 -0.1556 0.9648 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.6048 1.7156 1.6792 0.9788 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6869 -0.1613 -0.1556 0.9648 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6750 0.1613 0.1551 0.9615 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0645 1.3996 0.3404 0.3351 0.9843 18 2.1270 2.1215 -0.0782 -0.0055 0.0702 19 2.1233 2.0949 -0.0751 -0.0285 0.3792 20 1.7110 1.7312 0.1168 0.0202 0.1730 21 1.9548 1.8683 0.0080 -0.0865 22 2.0329 2.0221 -0.0857 -0.0108 0.1263 23 2.1869 2.1881 0.0000 0.0012 24 2.0765 2.0482 -0.0284 -0.0283 0.9965 25 2.0197 2.0469 0.0284 0.0272 0.9573 26 1.7453 1.4141 -0.3404 -0.3312 0.9731 27 1.9705 2.0940 0.0782 0.1235 1.5789 28 1.9731 2.0677 0.0751 0.0946 1.2597 29 1.9447 1.8976 -0.1168 -0.0471 0.4027 30 1.9708 2.0451 -0.0080 0.0742 31 1.8614 1.8987 0.0857 0.0373 0.4349 32 1.7453 1.4141 -0.3404 -0.3312 0.9731 33 1.9708 2.0451 -0.0080 0.0742 34 1.9447 1.8976 -0.1168 -0.0471 0.4027 35 1.9731 2.0677 0.0751 0.0946 1.2597 36 1.9705 2.0940 0.0782 0.1235 1.5789 37 1.8614 1.8987 0.0857 0.0373 0.4349 38 2.1869 2.1881 0.0000 0.0012 39 2.0197 2.0469 0.0284 0.0272 0.9573 40 2.0765 2.0482 -0.0284 -0.0283 0.9965 41 1.0645 1.3996 0.3404 0.3351 0.9843 42 1.9548 1.8683 0.0080 -0.0865 43 1.7110 1.7312 0.1168 0.0202 0.1730 44 2.1233 2.0949 -0.0751 -0.0285 0.3792 45 2.1269 2.1215 -0.0782 -0.0055 0.0702 46 2.0329 2.0221 -0.0857 -0.0108 0.1263 47 1.7206 1.8933 0.1746 0.1727 0.9892 48 -1.4070 -1.2442 0.1743 0.1628 0.9341 49 3.1343 -2.7349 -2.6398 -5.8692 2.2234 50 0.0066 0.4108 0.5016 0.4042 0.8057 51 -0.0122 0.0764 -0.0090 0.0886 52 -3.1399 -3.0611 3.1324 0.0788 0.0252 53 0.0000 0.0000 0.0000 0.0000 54 -2.0078 -2.0693 -0.0469 -0.0615 1.3125 55 2.1310 2.1059 -0.0220 -0.0251 1.1435 56 -2.1310 -2.1059 0.0220 0.0251 1.1435 57 2.1444 2.1079 -0.0249 -0.0364 1.4613 58 0.0000 0.0000 0.0000 0.0000 59 2.0078 2.0693 0.0469 0.0615 1.3125 60 0.0000 0.0000 0.0000 0.0000 61 -2.1444 -2.1079 0.0249 0.0364 1.4613 62 -2.0697 -1.9004 0.1745 0.1693 0.9701 63 2.1453 2.5240 -2.6398 0.3786 -0.1434 64 0.0302 0.1263 -0.0090 0.0961 65 1.0583 1.2371 0.1743 0.1787 1.0253 66 -1.0098 -0.6217 0.5016 0.3880 0.7736 67 -3.1249 -3.0194 3.1324 0.1055 0.0337 68 0.0000 0.0000 0.0000 0.0000 69 2.1016 2.0504 -0.0469 -0.0512 1.0918 70 -2.0871 -2.0721 -0.0220 0.0150 -0.6828 71 2.0871 2.0721 0.0220 -0.0150 -0.6833 72 -2.0945 -2.1607 -0.0249 -0.0662 2.6548 73 0.0000 0.0000 0.0000 0.0000 74 -2.1016 -2.0504 0.0469 0.0512 1.0918 75 0.0000 0.0000 0.0000 0.0000 76 2.0945 2.1607 0.0249 0.0662 2.6548 77 2.0698 1.9004 -0.1746 -0.1693 0.9701 78 -1.0583 -1.2371 -0.1743 -0.1787 1.0253 79 -0.0302 -0.1263 0.0090 -0.0961 80 3.1249 3.0194 -3.1324 -0.1055 0.0337 81 -2.1453 -2.5239 2.6398 -0.3786 -0.1434 82 1.0098 0.6218 -0.5016 -0.3881 0.7736 83 -1.7207 -1.8933 -0.1745 -0.1726 0.9892 84 0.0122 -0.0764 0.0090 -0.0886 85 -3.1343 2.7349 2.6398 5.8692 2.2233 86 1.4070 1.2442 -0.1743 -0.1628 0.9341 87 3.1399 3.0611 -3.1324 -0.0788 0.0252 88 -0.0066 -0.4108 -0.5016 -0.4042 0.8057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.4753 3.3639 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4367 1.5482 3.3639 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4219 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4156 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.1905 60.9928 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5507 121.8653 112.9033 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.0264 121.6586 113.0492 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1905 98.0325 111.4211 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.0458 112.0028 112.9208 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8551 116.4756 106.6515 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3669 125.299 125.2992 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.3539 118.9767 115.7197 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2788 115.7199 118.9767 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.0209 100.0 60.9917 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.9783 112.9032 121.8652 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.4718 113.0492 121.6586 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.7251 111.4211 98.0329 estimate D2E/DX2 ! ! A14 A(4,3,14) 117.1749 112.9209 112.0039 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.7877 106.6516 116.4757 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.0214 100.0 60.9928 estimate D2E/DX2 ! ! A17 A(3,4,15) 117.1743 112.9208 112.0028 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.725 111.4211 98.0325 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4718 113.0492 121.6586 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.9783 112.9033 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7877 106.6515 116.4756 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.367 125.2992 125.299 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2787 115.7197 118.9767 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.3539 118.9767 115.7199 estimate D2E/DX2 ! ! A25 A(1,6,5) 80.1899 60.9917 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.0465 112.0039 112.9208 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1908 98.0329 111.4211 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.0263 121.6586 113.0492 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.5506 121.8652 112.9032 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.8552 116.4757 106.6516 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 108.4792 98.5858 118.588 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -71.2854 -80.6158 -60.6375 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -156.7 179.5801 -122.9166 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.5354 0.3785 57.8579 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3761 -0.7016 -1.7302 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.3885 -179.9032 179.0443 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0002 -0.0003 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5642 -115.0384 -120.4111 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.66 122.0982 119.5828 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.6605 -122.0991 -119.5828 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.7755 122.8629 120.0061 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0003 -0.0005 -0.0001 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.5642 115.0383 120.4111 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0001 0.0003 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.7757 -122.8631 -120.0061 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.8853 -118.5858 -98.5869 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 144.6121 122.9189 -179.5811 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.2377 1.7324 0.7013 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 70.8795 60.6389 80.6155 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.6232 -57.8564 -0.3787 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.9975 -179.0429 179.9037 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0001 0.0 -0.0003 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4781 120.4111 115.0383 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7238 -119.5828 -122.0991 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.7233 119.5828 122.0982 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.7985 -120.0061 -122.8631 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0003 -0.0001 -0.0005 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -117.4781 -120.4111 -115.0384 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0001 0.0 0.0003 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.7983 120.0061 122.8629 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.8858 118.588 98.5858 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -70.879 -60.6375 -80.6158 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.2368 -1.7302 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.9984 179.0443 -179.9032 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.6113 -122.9166 179.5801 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.6239 57.8579 0.3785 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -108.4787 -98.5869 -118.5858 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.3752 0.7013 1.7324 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.7005 -179.5811 122.9189 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 71.2859 80.6155 60.6389 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.3895 179.9037 -179.0429 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.5348 -0.3787 -57.8564 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.030770 -2.114314 -1.706054 2 6 0 0.337765 -0.885861 -1.585748 3 6 0 0.812993 0.263006 -0.895865 4 6 0 -0.950752 -0.404704 0.647206 5 6 0 -1.104741 -1.431956 -0.323729 6 6 0 -0.760881 -2.792583 -0.138581 7 1 0 0.822022 -2.811358 -2.522024 8 1 0 -0.644030 -0.815331 -2.058274 9 1 0 -1.518944 -1.146550 -1.292830 10 1 0 -0.273444 -3.112710 0.786133 11 1 0 -1.222415 -3.585320 -0.733400 12 1 0 1.982139 -2.258812 -1.187218 13 1 0 0.585915 1.262091 -1.277337 14 1 0 1.838022 0.255805 -0.515819 15 1 0 -0.648500 -0.685530 1.659606 16 1 0 -1.685902 0.402039 0.710246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415565 0.000000 3 C 2.521008 1.421857 0.000000 4 C 3.519521 2.622570 2.436740 0.000000 5 C 2.633788 1.992921 2.622583 1.421857 0.000000 6 C 2.475284 2.633800 3.519543 2.521008 1.415565 7 H 1.093277 2.195144 3.477958 4.356459 3.232285 8 H 2.148575 1.091869 2.153351 2.753601 1.897664 9 H 2.758326 1.897664 2.753609 2.153351 1.091869 10 H 2.984755 3.310325 3.924910 2.794878 2.178940 11 H 2.861251 3.232296 4.356477 3.477958 2.195143 12 H 1.093239 2.178941 2.794880 3.924879 3.310306 13 H 3.432463 2.184123 1.093277 2.973788 3.320478 14 H 2.772323 2.167700 1.093239 3.092921 3.397836 15 H 4.023560 3.397819 3.092914 1.093239 2.167700 16 H 4.421634 3.320468 2.973786 1.093277 2.184123 6 7 8 9 10 6 C 0.000000 7 H 2.861247 0.000000 8 H 2.758333 2.519623 0.000000 9 H 2.148575 3.124520 1.208754 0.000000 10 H 1.093239 3.497822 3.675042 3.120759 0.000000 11 H 1.093277 2.824520 3.124526 2.519621 1.852805 12 H 2.984745 1.852804 3.120760 3.675032 3.116233 13 H 4.421651 4.265909 2.537382 3.198784 4.912767 14 H 4.023590 3.803236 3.112408 3.720157 4.183331 15 H 2.772324 4.916056 3.720148 3.112409 2.606688 16 H 3.432461 5.202228 3.198780 2.537384 3.788701 11 12 13 14 15 11 H 0.000000 12 H 3.497819 0.000000 13 H 5.202241 3.788709 0.000000 14 H 4.916081 2.606692 1.777721 0.000000 15 H 3.803240 4.183286 3.733984 3.435313 0.000000 16 H 4.265908 4.912741 3.138682 3.733988 1.777721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237547 1.256074 0.189754 2 6 0 -0.996461 -0.001116 -0.414545 3 6 0 -1.218466 -1.264848 0.198130 4 6 0 1.218275 -1.265016 0.198134 5 6 0 0.996460 -0.001253 -0.414545 6 6 0 1.237737 1.255903 0.189748 7 1 0 -1.412103 2.154311 -0.408540 8 1 0 -0.604377 -0.000999 -1.433588 9 1 0 0.604377 -0.001082 -1.433588 10 1 0 1.558223 1.308606 1.233626 11 1 0 1.412418 2.154111 -0.408551 12 1 0 -1.558010 1.308824 1.233637 13 1 0 -1.569495 -2.108688 -0.401842 14 1 0 -1.717761 -1.292198 1.170307 15 1 0 1.717553 -1.292437 1.170318 16 1 0 1.569187 -2.108909 -0.401831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2843451 3.7901090 2.3163671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5261422648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724232. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.411463843 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17940 -11.17858 -11.17844 -11.17776 -11.17579 Alpha occ. eigenvalues -- -11.17492 -1.10926 -1.01575 -0.92388 -0.87926 Alpha occ. eigenvalues -- -0.82561 -0.71034 -0.66473 -0.60733 -0.60327 Alpha occ. eigenvalues -- -0.56704 -0.54274 -0.53080 -0.51105 -0.48720 Alpha occ. eigenvalues -- -0.44005 -0.26581 -0.25406 Alpha virt. eigenvalues -- 0.09314 0.11016 0.23610 0.29125 0.30396 Alpha virt. eigenvalues -- 0.31684 0.34754 0.34793 0.35535 0.35719 Alpha virt. eigenvalues -- 0.36967 0.39225 0.48987 0.50359 0.54016 Alpha virt. eigenvalues -- 0.58126 0.62256 0.83009 0.86550 0.94700 Alpha virt. eigenvalues -- 0.97201 0.97881 1.02557 1.02871 1.03979 Alpha virt. eigenvalues -- 1.05835 1.05928 1.10872 1.15472 1.21391 Alpha virt. eigenvalues -- 1.21426 1.25349 1.27521 1.30769 1.30991 Alpha virt. eigenvalues -- 1.34694 1.34785 1.35602 1.36002 1.37081 Alpha virt. eigenvalues -- 1.43270 1.45612 1.59822 1.62257 1.67281 Alpha virt. eigenvalues -- 1.77104 1.82386 2.06216 2.11025 2.31759 Alpha virt. eigenvalues -- 2.95079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271482 0.495544 -0.070657 -0.003617 -0.056320 -0.005852 2 C 0.495544 5.861418 0.432491 -0.054440 -0.506505 -0.056319 3 C -0.070657 0.432491 5.249183 0.074917 -0.054438 -0.003616 4 C -0.003617 -0.054440 0.074917 5.249188 0.432490 -0.070656 5 C -0.056320 -0.506505 -0.054438 0.432490 5.861417 0.495544 6 C -0.005852 -0.056319 -0.003616 -0.070656 0.495544 5.271478 7 H 0.389423 -0.047073 0.001756 -0.000027 0.000844 -0.000664 8 H -0.045472 0.423681 -0.045108 0.002998 -0.054267 0.001731 9 H 0.001731 -0.054267 0.002998 -0.045109 0.423682 -0.045472 10 H -0.000914 0.000987 0.000133 0.000592 -0.051629 0.393133 11 H -0.000664 0.000844 -0.000027 0.001756 -0.047073 0.389423 12 H 0.393133 -0.051629 0.000592 0.000133 0.000987 -0.000914 13 H 0.002010 -0.047782 0.387873 -0.001746 0.000581 -0.000011 14 H -0.000226 -0.052823 0.391245 -0.000161 0.001133 0.000104 15 H 0.000104 0.001133 -0.000161 0.391245 -0.052823 -0.000226 16 H -0.000011 0.000581 -0.001746 0.387873 -0.047782 0.002010 7 8 9 10 11 12 1 C 0.389423 -0.045472 0.001731 -0.000914 -0.000664 0.393133 2 C -0.047073 0.423681 -0.054267 0.000987 0.000844 -0.051629 3 C 0.001756 -0.045108 0.002998 0.000133 -0.000027 0.000592 4 C -0.000027 0.002998 -0.045109 0.000592 0.001756 0.000133 5 C 0.000844 -0.054267 0.423682 -0.051629 -0.047073 0.000987 6 C -0.000664 0.001731 -0.045472 0.393133 0.389423 -0.000914 7 H 0.463185 -0.000759 0.000117 0.000005 -0.000069 -0.022384 8 H -0.000759 0.505243 -0.030508 -0.000097 0.000117 0.001979 9 H 0.000117 -0.030508 0.505243 0.001979 -0.000759 -0.000097 10 H 0.000005 -0.000097 0.001979 0.466332 -0.022384 -0.000165 11 H -0.000069 0.000117 -0.000759 -0.022384 0.463185 0.000005 12 H -0.022384 0.001979 -0.000097 -0.000165 0.000005 0.466332 13 H -0.000049 -0.002142 0.000156 0.000001 0.000000 -0.000010 14 H 0.000027 0.002255 -0.000116 -0.000015 0.000001 0.001587 15 H 0.000001 -0.000116 0.002255 0.001587 0.000027 -0.000015 16 H 0.000000 0.000156 -0.002142 -0.000010 -0.000049 0.000001 13 14 15 16 1 C 0.002010 -0.000226 0.000104 -0.000011 2 C -0.047782 -0.052823 0.001133 0.000581 3 C 0.387873 0.391245 -0.000161 -0.001746 4 C -0.001746 -0.000161 0.391245 0.387873 5 C 0.000581 0.001133 -0.052823 -0.047782 6 C -0.000011 0.000104 -0.000226 0.002010 7 H -0.000049 0.000027 0.000001 0.000000 8 H -0.002142 0.002255 -0.000116 0.000156 9 H 0.000156 -0.000116 0.002255 -0.002142 10 H 0.000001 -0.000015 0.001587 -0.000010 11 H 0.000000 0.000001 0.000027 -0.000049 12 H -0.000010 0.001587 -0.000015 0.000001 13 H 0.482625 -0.032474 0.000011 -0.000108 14 H -0.032474 0.486127 -0.000137 0.000011 15 H 0.000011 -0.000137 0.486128 -0.032474 16 H -0.000108 0.000011 -0.032474 0.482625 Mulliken charges: 1 1 C -0.369692 2 C -0.345841 3 C -0.365435 4 C -0.365438 5 C -0.345840 6 C -0.369691 7 H 0.215666 8 H 0.240310 9 H 0.240310 10 H 0.210464 11 H 0.215666 12 H 0.210463 13 H 0.211067 14 H 0.203462 15 H 0.203462 16 H 0.211067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056438 2 C -0.105531 3 C 0.049094 4 C 0.049091 5 C -0.105530 6 C 0.056440 Electronic spatial extent (au): = 605.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3679 Z= -0.3804 Tot= 0.5292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7637 YY= -37.1213 ZZ= -37.0612 XY= 0.0005 XZ= 0.0000 YZ= 0.3762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7816 YY= 1.8607 ZZ= 1.9209 XY= 0.0005 XZ= 0.0000 YZ= 0.3762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 3.5555 ZZZ= 0.1489 XYY= 0.0007 XXY= -3.0397 XXZ= 6.6224 XZZ= 0.0001 YZZ= 0.9693 YYZ= -3.3278 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -426.9755 YYYY= -336.5461 ZZZZ= -91.4390 XXXY= 0.0072 XXXZ= 0.0000 YYYX= -0.0021 YYYZ= 0.1048 ZZZX= 0.0001 ZZZY= 1.5576 XXYY= -106.2341 XXZZ= -77.3145 YYZZ= -72.6274 XXYZ= 0.0033 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.265261422648D+02 E-N=-9.906973382809D+02 KE= 2.308282762772D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006876949 0.054348122 -0.004388130 2 6 0.133996086 0.016651532 -0.098618914 3 6 0.004178277 -0.020602646 -0.017692983 4 6 -0.008246800 -0.025305401 -0.006821031 5 6 -0.103417735 -0.073226504 0.109089421 6 6 -0.025252078 0.047392827 0.011687762 7 1 -0.007859355 0.006088134 0.017517041 8 1 0.066554358 0.017819911 -0.036601020 9 1 -0.043803556 -0.023958718 0.059948981 10 1 -0.004957142 0.006491277 -0.012061437 11 1 0.014018895 0.014370307 -0.001623531 12 1 -0.013394418 0.003297660 -0.004680224 13 1 -0.016729735 -0.013401738 0.011407675 14 1 -0.014497993 -0.009168428 0.005874723 15 1 0.009714643 -0.000002187 -0.015309305 16 1 0.016573504 -0.000794148 -0.017729028 ------------------------------------------------------------------- Cartesian Forces: Max 0.133996086 RMS 0.040494873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112805999 RMS 0.036717925 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01764 0.01841 0.01841 0.03172 Eigenvalues --- 0.03227 0.03673 0.03857 0.04861 0.04876 Eigenvalues --- 0.05070 0.05097 0.05181 0.05972 0.07411 Eigenvalues --- 0.07466 0.07727 0.08234 0.08391 0.08835 Eigenvalues --- 0.08841 0.10063 0.10231 0.12576 0.15996 Eigenvalues --- 0.16000 0.17477 0.21943 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38111 0.40748 Eigenvalues --- 0.41721 0.428861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D30 D26 D11 1 0.23034 0.22308 0.22215 0.22215 0.22134 D15 D12 D27 D28 D23 1 0.22134 0.21959 0.21397 0.20116 0.20116 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05478 -0.05478 0.01908 0.05097 2 R2 -0.58250 0.58250 0.00000 0.01764 3 R3 0.00413 -0.00413 0.02812 0.01841 4 R4 0.00304 -0.00304 -0.01999 0.01841 5 R5 -0.05477 0.05477 -0.06979 0.03172 6 R6 0.00000 0.00000 0.00000 0.03227 7 R7 0.58250 -0.58250 0.00000 0.03673 8 R8 -0.00413 0.00413 0.07074 0.03857 9 R9 -0.00304 0.00304 0.00212 0.04861 10 R10 -0.05477 0.05477 -0.00001 0.04876 11 R11 -0.00304 0.00304 0.00000 0.05070 12 R12 -0.00413 0.00413 0.00000 0.00732 13 R13 0.05478 -0.05478 0.00613 0.05181 14 R14 0.00000 0.00000 0.00149 0.05972 15 R15 0.00304 -0.00304 0.00000 0.07411 16 R16 0.00413 -0.00413 -0.01037 0.07466 17 A1 0.11365 -0.11365 -0.01310 0.07727 18 A2 -0.01402 0.01402 0.00000 0.08234 19 A3 -0.01326 0.01326 0.00080 0.08391 20 A4 0.03511 -0.03511 0.00000 0.08835 21 A5 -0.00569 0.00569 0.00069 0.08841 22 A6 -0.01877 0.01877 0.00000 0.10063 23 A7 0.00038 -0.00038 -0.08350 0.10231 24 A8 -0.00979 0.00979 0.00000 0.12576 25 A9 0.00942 -0.00942 0.00088 0.15996 26 A10 -0.11335 0.11335 0.00000 0.16000 27 A11 0.03652 -0.03652 0.00000 0.17477 28 A12 0.03440 -0.03440 0.06562 0.21943 29 A13 -0.03827 0.03827 -0.00165 0.34434 30 A14 0.00304 -0.00304 -0.00997 0.34437 31 A15 0.03173 -0.03173 -0.00004 0.34437 32 A16 -0.11334 0.11334 -0.00997 0.34437 33 A17 0.00304 -0.00304 -0.00099 0.34440 34 A18 -0.03828 0.03828 -0.00912 0.34441 35 A19 0.03440 -0.03440 -0.00050 0.34441 36 A20 0.03652 -0.03652 -0.00911 0.34441 37 A21 0.03173 -0.03173 -0.02143 0.34598 38 A22 0.00037 -0.00037 -0.02143 0.34598 39 A23 0.00942 -0.00942 0.00000 0.38111 40 A24 -0.00979 0.00979 0.00000 0.40748 41 A25 0.11365 -0.11365 -0.01922 0.41721 42 A26 -0.00570 0.00570 -0.07241 0.42886 43 A27 0.03511 -0.03511 0.000001000.00000 44 A28 -0.01326 0.01326 0.000001000.00000 45 A29 -0.01402 0.01402 0.000001000.00000 46 A30 -0.01877 0.01877 0.000001000.00000 47 D1 0.05544 -0.05544 0.000001000.00000 48 D2 0.05513 -0.05513 0.000001000.00000 49 D3 0.16694 -0.16694 0.000001000.00000 50 D4 0.16663 -0.16663 0.000001000.00000 51 D5 -0.00121 0.00121 0.000001000.00000 52 D6 -0.00152 0.00152 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01527 0.01527 0.000001000.00000 55 D9 -0.00824 0.00824 0.000001000.00000 56 D10 0.00824 -0.00824 0.000001000.00000 57 D11 -0.00703 0.00703 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01527 -0.01527 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00703 -0.00703 0.000001000.00000 62 D16 0.05563 -0.05563 0.000001000.00000 63 D17 0.16248 -0.16248 0.000001000.00000 64 D18 0.00252 -0.00252 0.000001000.00000 65 D19 0.05591 -0.05591 0.000001000.00000 66 D20 0.16275 -0.16275 0.000001000.00000 67 D21 0.00279 -0.00279 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01721 0.01721 0.000001000.00000 70 D24 -0.00435 0.00435 0.000001000.00000 71 D25 0.00435 -0.00435 0.000001000.00000 72 D26 -0.01286 0.01286 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01721 -0.01721 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01286 -0.01286 0.000001000.00000 77 D31 -0.05564 0.05564 0.000001000.00000 78 D32 -0.05591 0.05591 0.000001000.00000 79 D33 -0.00252 0.00252 0.000001000.00000 80 D34 -0.00280 0.00280 0.000001000.00000 81 D35 -0.16249 0.16249 0.000001000.00000 82 D36 -0.16276 0.16276 0.000001000.00000 83 D37 -0.05543 0.05543 0.000001000.00000 84 D38 0.00121 -0.00121 0.000001000.00000 85 D39 -0.16693 0.16693 0.000001000.00000 86 D40 -0.05512 0.05512 0.000001000.00000 87 D41 0.00152 -0.00152 0.000001000.00000 88 D42 -0.16662 0.16662 0.000001000.00000 RFO step: Lambda0=5.731995571D-02 Lambda=-1.26633222D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.113 Iteration 1 RMS(Cart)= 0.03523638 RMS(Int)= 0.00317775 Iteration 2 RMS(Cart)= 0.00446127 RMS(Int)= 0.00025470 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00025469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67503 -0.08902 0.00000 0.00965 0.00966 2.68469 R2 4.67761 0.11281 0.00000 -0.16181 -0.16188 4.51572 R3 2.06599 -0.01545 0.00000 -0.00044 -0.00044 2.06555 R4 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06525 R5 2.68692 -0.05786 0.00000 -0.02456 -0.02457 2.66235 R6 2.06333 -0.04285 0.00000 -0.00510 -0.00510 2.05823 R7 4.60477 0.08803 0.00000 0.23023 0.23030 4.83507 R8 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R9 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06352 R10 2.68692 -0.05786 0.00000 -0.02456 -0.02457 2.66235 R11 2.06592 -0.01149 0.00000 -0.00241 -0.00241 2.06352 R12 2.06599 -0.01275 0.00000 -0.00293 -0.00293 2.06307 R13 2.67503 -0.08902 0.00000 0.00965 0.00966 2.68469 R14 2.06333 -0.04285 0.00000 -0.00510 -0.00510 2.05823 R15 2.06592 -0.01431 0.00000 -0.00068 -0.00068 2.06525 R16 2.06599 -0.01545 0.00000 -0.00044 -0.00044 2.06555 A1 1.39959 0.04227 0.00000 0.04987 0.04976 1.44935 A2 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A3 2.09486 -0.00629 0.00000 -0.00563 -0.00583 2.08903 A4 1.73120 0.01526 0.00000 0.01577 0.01611 1.74731 A5 1.86830 -0.05298 0.00000 -0.01400 -0.01401 1.85429 A6 2.02205 0.00758 0.00000 -0.00531 -0.00557 2.01649 A7 2.18807 0.06033 0.00000 0.00842 0.00843 2.19649 A8 2.04821 -0.03095 0.00000 -0.00765 -0.00766 2.04055 A9 2.04690 -0.02946 0.00000 -0.00079 -0.00081 2.04609 A10 1.41408 0.04896 0.00000 -0.02639 -0.02646 1.38762 A11 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A12 2.06772 -0.01340 0.00000 0.00889 0.00841 2.07614 A13 1.89761 0.01091 0.00000 -0.01072 -0.01061 1.88700 A14 2.04509 -0.05665 0.00000 -0.01216 -0.01201 2.03308 A15 1.89870 0.01841 0.00000 0.01419 0.01384 1.91255 A16 1.41409 0.04896 0.00000 -0.02639 -0.02646 1.38763 A17 2.04508 -0.05665 0.00000 -0.01216 -0.01201 2.03307 A18 1.89761 0.01091 0.00000 -0.01072 -0.01061 1.88700 A19 2.06772 -0.01340 0.00000 0.00889 0.00841 2.07614 A20 2.09402 -0.00989 0.00000 0.01055 0.01009 2.10411 A21 1.89870 0.01841 0.00000 0.01419 0.01384 1.91255 A22 2.18807 0.06033 0.00000 0.00842 0.00843 2.19649 A23 2.04690 -0.02946 0.00000 -0.00079 -0.00081 2.04609 A24 2.04821 -0.03095 0.00000 -0.00765 -0.00766 2.04055 A25 1.39958 0.04227 0.00000 0.04987 0.04976 1.44934 A26 1.86831 -0.05298 0.00000 -0.01400 -0.01401 1.85430 A27 1.73121 0.01526 0.00000 0.01577 0.01611 1.74731 A28 2.09485 -0.00629 0.00000 -0.00563 -0.00583 2.08902 A29 2.12146 -0.00341 0.00000 -0.00581 -0.00695 2.11451 A30 2.02205 0.00758 0.00000 -0.00531 -0.00557 2.01649 D1 1.89332 -0.07223 0.00000 -0.00246 -0.00251 1.89081 D2 -1.24416 -0.04827 0.00000 0.00457 0.00452 -1.23964 D3 -2.73493 -0.02838 0.00000 0.04686 0.04668 -2.68825 D4 0.41077 -0.00442 0.00000 0.05388 0.05371 0.46448 D5 0.07638 -0.03457 0.00000 -0.01402 -0.01399 0.06239 D6 -3.06111 -0.01061 0.00000 -0.00700 -0.00696 -3.06806 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.06934 -0.00579 0.00000 -0.00724 -0.00692 -2.07625 D9 2.10591 -0.00146 0.00000 -0.00331 -0.00271 2.10320 D10 -2.10592 0.00146 0.00000 0.00331 0.00271 -2.10321 D11 2.10793 -0.00433 0.00000 -0.00393 -0.00421 2.10372 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.06933 0.00579 0.00000 0.00724 0.00692 2.07625 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10793 0.00433 0.00000 0.00393 0.00421 -2.10373 D16 -1.90041 0.06931 0.00000 0.03980 0.03971 -1.86070 D17 2.52396 0.02961 0.00000 0.06675 0.06690 2.59085 D18 0.12632 0.02924 0.00000 0.01283 0.01268 0.13901 D19 1.23708 0.04536 0.00000 0.03276 0.03264 1.26972 D20 -0.62174 0.00566 0.00000 0.05971 0.05983 -0.56191 D21 -3.01938 0.00529 0.00000 0.00579 0.00562 -3.01376 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05038 0.00416 0.00000 -0.00416 -0.00409 2.04628 D24 -2.07212 -0.00431 0.00000 -0.00316 -0.00322 -2.07534 D25 2.07211 0.00431 0.00000 0.00316 0.00321 2.07533 D26 -2.16069 0.00847 0.00000 -0.00100 -0.00088 -2.16157 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.05038 -0.00416 0.00000 0.00416 0.00409 -2.04628 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16069 -0.00847 0.00000 0.00100 0.00088 2.16157 D31 1.90042 -0.06931 0.00000 -0.03980 -0.03971 1.86071 D32 -1.23707 -0.04536 0.00000 -0.03276 -0.03264 -1.26971 D33 -0.12631 -0.02924 0.00000 -0.01283 -0.01269 -0.13899 D34 3.01939 -0.00529 0.00000 -0.00579 -0.00562 3.01377 D35 -2.52394 -0.02961 0.00000 -0.06675 -0.06690 -2.59084 D36 0.62175 -0.00566 0.00000 -0.05971 -0.05983 0.56192 D37 -1.89331 0.07223 0.00000 0.00246 0.00251 -1.89080 D38 -0.07636 0.03457 0.00000 0.01402 0.01399 -0.06237 D39 2.73494 0.02838 0.00000 -0.04685 -0.04668 2.68826 D40 1.24417 0.04827 0.00000 -0.00456 -0.00452 1.23965 D41 3.06112 0.01061 0.00000 0.00700 0.00696 3.06808 D42 -0.41076 0.00442 0.00000 -0.05388 -0.05371 -0.46447 Item Value Threshold Converged? Maximum Force 0.112806 0.000450 NO RMS Force 0.036718 0.000300 NO Maximum Displacement 0.093438 0.001800 NO RMS Displacement 0.038411 0.001200 NO Predicted change in Energy=-1.888324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004367 -2.130195 -1.675465 2 6 0 0.356166 -0.868356 -1.598556 3 6 0 0.852050 0.275342 -0.942111 4 6 0 -0.999907 -0.425762 0.678135 5 6 0 -1.124307 -1.428824 -0.303321 6 6 0 -0.725278 -2.784991 -0.162241 7 1 0 0.806930 -2.817880 -2.501813 8 1 0 -0.615580 -0.782918 -2.083012 9 1 0 -1.555842 -1.138876 -1.260398 10 1 0 -0.223999 -3.109375 0.753118 11 1 0 -1.200576 -3.577862 -0.745499 12 1 0 1.948187 -2.287048 -1.147270 13 1 0 0.617241 1.274457 -1.314271 14 1 0 1.871839 0.260446 -0.551985 15 1 0 -0.685112 -0.707550 1.685056 16 1 0 -1.726163 0.387306 0.735942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420675 0.000000 3 C 2.519448 1.408853 0.000000 4 C 3.530105 2.686661 2.558610 0.000000 5 C 2.627919 2.045375 2.686675 1.408853 0.000000 6 C 2.389619 2.627929 3.530127 2.519448 1.420675 7 H 1.093043 2.195383 3.464496 4.370236 3.239216 8 H 2.146038 1.089169 2.139043 2.810552 1.960433 9 H 2.776629 1.960436 2.810563 2.139043 1.089169 10 H 2.892351 3.299868 3.935478 2.794536 2.179649 11 H 2.796847 3.239225 4.370253 3.464497 2.195382 12 H 1.092881 2.179650 2.794539 3.935448 3.299851 13 H 3.445575 2.177298 1.091727 3.078245 3.370866 14 H 2.780267 2.160271 1.091966 3.198594 3.448530 15 H 4.021364 3.448511 3.198585 1.091966 2.160272 16 H 4.428148 3.370855 3.078243 1.091728 2.177298 6 7 8 9 10 6 C 0.000000 7 H 2.796844 0.000000 8 H 2.776633 2.517936 0.000000 9 H 2.146038 3.153230 1.299035 0.000000 10 H 1.092881 3.426713 3.689088 3.116235 0.000000 11 H 1.093043 2.773498 3.153233 2.517933 1.849064 12 H 2.892342 1.849064 3.116235 3.689081 3.001015 13 H 4.428165 4.265380 2.518651 3.247979 4.919325 14 H 4.021394 3.796308 3.101598 3.769476 4.177502 15 H 2.780267 4.920321 3.769463 3.101598 2.617230 16 H 3.445573 5.212757 3.247971 2.518653 3.805728 11 12 13 14 15 11 H 0.000000 12 H 3.426709 0.000000 13 H 5.212769 3.805736 0.000000 14 H 4.920345 2.617235 1.784184 0.000000 15 H 3.796313 4.177457 3.823668 3.532615 0.000000 16 H 4.265380 4.919299 3.237584 3.823672 1.784185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194736 1.261510 0.183891 2 6 0 -1.022688 -0.015860 -0.413639 3 6 0 -1.279379 -1.256445 0.202741 4 6 0 1.279231 -1.256580 0.202746 5 6 0 1.022687 -0.015967 -0.413640 6 6 0 1.194883 1.261385 0.183886 7 1 0 -1.386629 2.149119 -0.424443 8 1 0 -0.649518 -0.035373 -1.436699 9 1 0 0.649517 -0.035441 -1.436701 10 1 0 1.500592 1.332571 1.230720 11 1 0 1.386869 2.148971 -0.424452 12 1 0 -1.500423 1.332730 1.230730 13 1 0 -1.618911 -2.109771 -0.387532 14 1 0 -1.766389 -1.270462 1.179990 15 1 0 1.766226 -1.270650 1.180002 16 1 0 1.618673 -2.109946 -0.387521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2903391 3.7142187 2.2900650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7686128420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004175 0.000000 -0.000008 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724148. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.438250931 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015889943 0.019804302 0.015857810 2 6 0.114708843 0.052004137 -0.073719911 3 6 0.015802292 -0.032591493 -0.046773438 4 6 -0.030705578 -0.050197218 -0.006083532 5 6 -0.093693617 -0.026890981 0.108607281 6 6 0.007440985 0.028637923 -0.004554261 7 1 -0.005626820 0.008585599 0.014527689 8 1 0.053870047 0.013188262 -0.028301569 9 1 -0.033751702 -0.019982960 0.048356804 10 1 -0.006273699 0.006365512 -0.011264015 11 1 0.010181170 0.014569773 0.000697835 12 1 -0.012550521 0.003989721 -0.005772906 13 1 -0.018367103 -0.012021853 0.014472777 14 1 -0.013660066 -0.008179301 0.006222824 15 1 0.009601383 0.000626814 -0.014129009 16 1 0.018914332 0.002091763 -0.018144378 ------------------------------------------------------------------- Cartesian Forces: Max 0.114708843 RMS 0.035984159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091535600 RMS 0.030690567 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.15718 0.00718 0.01776 0.01841 0.01973 Eigenvalues --- 0.03208 0.03439 0.03797 0.04752 0.04766 Eigenvalues --- 0.05226 0.05278 0.05595 0.06013 0.07436 Eigenvalues --- 0.07456 0.07822 0.08112 0.08258 0.08665 Eigenvalues --- 0.08723 0.10090 0.11348 0.12453 0.15980 Eigenvalues --- 0.15999 0.17540 0.21958 0.34402 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34441 0.34572 0.34598 0.37537 0.38213 Eigenvalues --- 0.40722 0.428181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D4 D42 D3 1 0.57710 -0.57519 -0.17154 0.17154 -0.17138 D39 D35 D17 D36 D20 1 0.17137 0.16874 -0.16873 0.16846 -0.16845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05454 -0.05454 -0.02186 -0.15718 2 R2 -0.57710 0.57710 0.00000 0.00718 3 R3 0.00411 -0.00411 0.00000 0.01776 4 R4 0.00304 -0.00304 0.00000 0.01841 5 R5 -0.05423 0.05423 -0.00622 0.01973 6 R6 0.00014 -0.00014 0.00000 0.03208 7 R7 0.57519 -0.57519 -0.01406 0.03439 8 R8 -0.00402 0.00402 0.00000 0.03797 9 R9 -0.00295 0.00295 -0.00998 0.04752 10 R10 -0.05423 0.05423 0.00003 0.04766 11 R11 -0.00295 0.00295 0.03735 0.05226 12 R12 -0.00402 0.00402 -0.00002 0.05278 13 R13 0.05454 -0.05454 0.04860 0.05595 14 R14 0.00014 -0.00014 -0.00657 0.06013 15 R15 0.00304 -0.00304 0.00248 0.07436 16 R16 0.00411 -0.00411 0.00000 0.07456 17 A1 0.11181 -0.11181 -0.00425 0.07822 18 A2 -0.02002 0.02002 0.00000 0.08112 19 A3 -0.01579 0.01579 -0.00341 0.08258 20 A4 0.04191 -0.04191 0.00222 0.08665 21 A5 0.00149 -0.00149 0.00000 0.08723 22 A6 -0.02313 0.02313 0.00000 0.10090 23 A7 -0.00033 0.00033 -0.08582 0.11348 24 A8 -0.00931 0.00931 0.00000 0.12453 25 A9 0.00964 -0.00964 0.00015 0.15980 26 A10 -0.11256 0.11256 0.00000 0.15999 27 A11 0.03385 -0.03385 0.00000 0.17540 28 A12 0.03244 -0.03244 0.05668 0.21958 29 A13 -0.04303 0.04303 -0.00980 0.34402 30 A14 -0.00247 0.00247 0.00016 0.34434 31 A15 0.03512 -0.03512 0.00000 0.34437 32 A16 -0.11256 0.11256 0.00000 0.34437 33 A17 -0.00247 0.00247 -0.00064 0.34439 34 A18 -0.04303 0.04303 -0.00255 0.34441 35 A19 0.03244 -0.03244 0.00001 0.34441 36 A20 0.03385 -0.03385 -0.00007 0.34441 37 A21 0.03512 -0.03512 -0.02920 0.34572 38 A22 -0.00033 0.00033 0.00000 0.34598 39 A23 0.00964 -0.00964 -0.01989 0.37537 40 A24 -0.00931 0.00931 0.00000 0.38213 41 A25 0.11182 -0.11182 0.00000 0.40722 42 A26 0.00149 -0.00149 -0.06706 0.42818 43 A27 0.04191 -0.04191 0.000001000.00000 44 A28 -0.01579 0.01579 0.000001000.00000 45 A29 -0.02002 0.02002 0.000001000.00000 46 A30 -0.02313 0.02313 0.000001000.00000 47 D1 0.05516 -0.05516 0.000001000.00000 48 D2 0.05533 -0.05533 0.000001000.00000 49 D3 0.17138 -0.17138 0.000001000.00000 50 D4 0.17154 -0.17154 0.000001000.00000 51 D5 -0.00852 0.00852 0.000001000.00000 52 D6 -0.00835 0.00835 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01326 0.01326 0.000001000.00000 55 D9 -0.00677 0.00677 0.000001000.00000 56 D10 0.00677 -0.00677 0.000001000.00000 57 D11 -0.00649 0.00649 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01326 -0.01326 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00649 -0.00649 0.000001000.00000 62 D16 0.05437 -0.05437 0.000001000.00000 63 D17 0.16873 -0.16873 0.000001000.00000 64 D18 -0.00580 0.00580 0.000001000.00000 65 D19 0.05409 -0.05409 0.000001000.00000 66 D20 0.16845 -0.16845 0.000001000.00000 67 D21 -0.00607 0.00607 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01618 0.01618 0.000001000.00000 70 D24 -0.00640 0.00640 0.000001000.00000 71 D25 0.00640 -0.00640 0.000001000.00000 72 D26 -0.00978 0.00978 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01618 -0.01618 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.00978 -0.00978 0.000001000.00000 77 D31 -0.05438 0.05438 0.000001000.00000 78 D32 -0.05410 0.05410 0.000001000.00000 79 D33 0.00579 -0.00579 0.000001000.00000 80 D34 0.00607 -0.00607 0.000001000.00000 81 D35 -0.16874 0.16874 0.000001000.00000 82 D36 -0.16846 0.16846 0.000001000.00000 83 D37 -0.05515 0.05515 0.000001000.00000 84 D38 0.00852 -0.00852 0.000001000.00000 85 D39 -0.17137 0.17137 0.000001000.00000 86 D40 -0.05532 0.05532 0.000001000.00000 87 D41 0.00835 -0.00835 0.000001000.00000 88 D42 -0.17154 0.17154 0.000001000.00000 RFO step: Lambda0=2.983025293D-03 Lambda=-8.82542947D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.07125672 RMS(Int)= 0.00248280 Iteration 2 RMS(Cart)= 0.00323799 RMS(Int)= 0.00048758 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00048754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68469 -0.05434 0.00000 -0.03245 -0.03245 2.65223 R2 4.51572 0.07189 0.00000 0.20528 0.20528 4.72100 R3 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 R4 2.06525 -0.01420 0.00000 -0.00980 -0.00980 2.05544 R5 2.66235 -0.07739 0.00000 -0.04138 -0.04138 2.62097 R6 2.05823 -0.03444 0.00000 -0.02208 -0.02208 2.03615 R7 4.83507 0.09154 0.00000 0.09989 0.09988 4.93496 R8 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R9 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R10 2.66235 -0.07739 0.00000 -0.04138 -0.04138 2.62097 R11 2.06352 -0.01042 0.00000 -0.00659 -0.00659 2.05693 R12 2.06307 -0.01199 0.00000 -0.00757 -0.00757 2.05550 R13 2.68469 -0.05435 0.00000 -0.03245 -0.03245 2.65223 R14 2.05823 -0.03444 0.00000 -0.02208 -0.02208 2.03615 R15 2.06525 -0.01420 0.00000 -0.00980 -0.00980 2.05544 R16 2.06555 -0.01537 0.00000 -0.01069 -0.01069 2.05486 A1 1.44935 0.03982 0.00000 0.04332 0.04240 1.49175 A2 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A3 2.08903 -0.00597 0.00000 -0.00605 -0.00527 2.08376 A4 1.74731 0.01123 0.00000 0.00955 0.01006 1.75737 A5 1.85429 -0.04365 0.00000 -0.05115 -0.05099 1.80331 A6 2.01649 0.00723 0.00000 0.00866 0.00844 2.02492 A7 2.19649 0.04569 0.00000 0.03238 0.03242 2.22891 A8 2.04055 -0.02185 0.00000 -0.01362 -0.01394 2.02661 A9 2.04609 -0.02403 0.00000 -0.01910 -0.01941 2.02668 A10 1.38762 0.03391 0.00000 0.06285 0.06215 1.44977 A11 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09355 A12 2.07614 -0.00887 0.00000 -0.01292 -0.01143 2.06471 A13 1.88700 0.00875 0.00000 0.01284 0.01331 1.90031 A14 2.03308 -0.04733 0.00000 -0.06389 -0.06391 1.96916 A15 1.91255 0.01559 0.00000 0.01331 0.01287 1.92541 A16 1.38763 0.03391 0.00000 0.06285 0.06215 1.44978 A17 2.03307 -0.04733 0.00000 -0.06389 -0.06391 1.96915 A18 1.88700 0.00875 0.00000 0.01285 0.01331 1.90031 A19 2.07614 -0.00887 0.00000 -0.01292 -0.01142 2.06471 A20 2.10411 -0.00571 0.00000 -0.00961 -0.01056 2.09355 A21 1.91255 0.01559 0.00000 0.01331 0.01287 1.92541 A22 2.19649 0.04569 0.00000 0.03238 0.03242 2.22891 A23 2.04609 -0.02403 0.00000 -0.01910 -0.01941 2.02668 A24 2.04055 -0.02185 0.00000 -0.01362 -0.01394 2.02661 A25 1.44934 0.03982 0.00000 0.04332 0.04240 1.49174 A26 1.85430 -0.04365 0.00000 -0.05115 -0.05099 1.80332 A27 1.74731 0.01123 0.00000 0.00955 0.01006 1.75737 A28 2.08902 -0.00597 0.00000 -0.00605 -0.00527 2.08376 A29 2.11451 -0.00474 0.00000 -0.00397 -0.00441 2.11010 A30 2.01649 0.00723 0.00000 0.00866 0.00844 2.02492 D1 1.89081 -0.05877 0.00000 -0.10374 -0.10402 1.78679 D2 -1.23964 -0.03692 0.00000 -0.06549 -0.06550 -1.30514 D3 -2.68825 -0.02180 0.00000 -0.06669 -0.06708 -2.75533 D4 0.46448 0.00004 0.00000 -0.02845 -0.02856 0.43592 D5 0.06239 -0.03057 0.00000 -0.06885 -0.06889 -0.00650 D6 -3.06806 -0.00872 0.00000 -0.03060 -0.03037 -3.09844 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07625 -0.00340 0.00000 -0.00409 -0.00337 -2.07962 D9 2.10320 0.00015 0.00000 0.00147 0.00195 2.10515 D10 -2.10321 -0.00015 0.00000 -0.00147 -0.00195 -2.10516 D11 2.10372 -0.00355 0.00000 -0.00556 -0.00532 2.09840 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07625 0.00340 0.00000 0.00409 0.00337 2.07962 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.10373 0.00355 0.00000 0.00556 0.00532 -2.09841 D16 -1.86070 0.06052 0.00000 0.09393 0.09409 -1.76661 D17 2.59085 0.03111 0.00000 0.04339 0.04380 2.63465 D18 0.13901 0.02370 0.00000 0.05313 0.05317 0.19218 D19 1.26972 0.03862 0.00000 0.05561 0.05560 1.32532 D20 -0.56191 0.00922 0.00000 0.00506 0.00531 -0.55660 D21 -3.01376 0.00181 0.00000 0.01481 0.01468 -2.99908 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04628 0.00358 0.00000 0.01170 0.01036 2.05664 D24 -2.07534 -0.00293 0.00000 -0.00654 -0.00750 -2.08284 D25 2.07533 0.00293 0.00000 0.00654 0.00750 2.08283 D26 -2.16157 0.00650 0.00000 0.01824 0.01786 -2.14371 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D28 -2.04628 -0.00358 0.00000 -0.01170 -0.01036 -2.05664 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.16157 -0.00650 0.00000 -0.01824 -0.01786 2.14370 D31 1.86071 -0.06052 0.00000 -0.09393 -0.09409 1.76662 D32 -1.26971 -0.03862 0.00000 -0.05561 -0.05560 -1.32531 D33 -0.13899 -0.02370 0.00000 -0.05313 -0.05317 -0.19216 D34 3.01377 -0.00181 0.00000 -0.01481 -0.01468 2.99909 D35 -2.59084 -0.03111 0.00000 -0.04338 -0.04380 -2.63464 D36 0.56192 -0.00922 0.00000 -0.00506 -0.00531 0.55661 D37 -1.89080 0.05877 0.00000 0.10373 0.10402 -1.78678 D38 -0.06237 0.03057 0.00000 0.06884 0.06889 0.00652 D39 2.68826 0.02180 0.00000 0.06669 0.06708 2.75534 D40 1.23965 0.03692 0.00000 0.06549 0.06550 1.30515 D41 3.06808 0.00872 0.00000 0.03060 0.03037 3.09845 D42 -0.46447 -0.00004 0.00000 0.02844 0.02856 -0.43591 Item Value Threshold Converged? Maximum Force 0.091536 0.000450 NO RMS Force 0.030691 0.000300 NO Maximum Displacement 0.285722 0.001800 NO RMS Displacement 0.072320 0.001200 NO Predicted change in Energy=-1.020853D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039712 -2.108366 -1.711391 2 6 0 0.441596 -0.839336 -1.670906 3 6 0 0.867000 0.276872 -0.966094 4 6 0 -1.023216 -0.438715 0.687623 5 6 0 -1.206228 -1.463157 -0.229260 6 6 0 -0.768560 -2.792927 -0.129377 7 1 0 0.851683 -2.788170 -2.538989 8 1 0 -0.479984 -0.731651 -2.218691 9 1 0 -1.707040 -1.196182 -1.145166 10 1 0 -0.220874 -3.109602 0.755403 11 1 0 -1.248581 -3.583267 -0.701521 12 1 0 1.950222 -2.287688 -1.144035 13 1 0 0.646704 1.273319 -1.342529 14 1 0 1.856029 0.254460 -0.512099 15 1 0 -0.645420 -0.692523 1.676381 16 1 0 -1.753027 0.364846 0.756961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403502 0.000000 3 C 2.504926 1.386957 0.000000 4 C 3.577523 2.805144 2.611467 0.000000 5 C 2.767174 2.276581 2.805156 1.386957 0.000000 6 C 2.498247 2.767184 3.577544 2.504926 1.403502 7 H 1.087385 2.172486 3.445100 4.409786 3.365339 8 H 2.112385 1.077485 2.097733 2.971124 2.240618 9 H 2.949124 2.240620 2.971134 2.097734 1.077485 10 H 2.945611 3.388208 3.951611 2.789621 2.156679 11 H 2.903697 3.365348 4.409803 3.445101 2.172485 12 H 1.087694 2.156680 2.789624 3.951583 3.388191 13 H 3.424370 2.147839 1.087723 3.137070 3.487267 14 H 2.772656 2.130691 1.088481 3.195289 3.522446 15 H 4.039961 3.522427 3.195281 1.088481 2.130692 16 H 4.473133 3.487257 3.137068 1.087723 2.147840 6 7 8 9 10 6 C 0.000000 7 H 2.903694 0.000000 8 H 2.949130 2.470870 0.000000 9 H 2.112384 3.320276 1.695262 0.000000 10 H 1.087694 3.479471 3.816677 3.079290 0.000000 11 H 1.087385 2.901651 3.320280 2.470867 1.844768 12 H 2.945602 1.844767 3.079291 3.816668 2.999511 13 H 4.473150 4.239013 2.461096 3.417235 4.935992 14 H 4.039989 3.791384 3.056440 3.898794 4.151747 15 H 2.772656 4.939879 3.898781 3.056442 2.621204 16 H 3.424368 5.252552 3.417228 2.461099 3.797273 11 12 13 14 15 11 H 0.000000 12 H 3.479466 0.000000 13 H 5.252564 3.797280 0.000000 14 H 4.939902 2.621208 1.786100 0.000000 15 H 3.791388 4.151705 3.827263 3.455933 0.000000 16 H 4.239013 4.935967 3.315401 3.827268 1.786101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249087 1.254120 0.182391 2 6 0 -1.138291 -0.013738 -0.409284 3 6 0 -1.305771 -1.250125 0.196477 4 6 0 1.305696 -1.250188 0.196481 5 6 0 1.138291 -0.013793 -0.409284 6 6 0 1.249161 1.254060 0.182387 7 1 0 -1.450766 2.136128 -0.420763 8 1 0 -0.847631 -0.029250 -1.446708 9 1 0 0.847631 -0.029291 -1.446709 10 1 0 1.499802 1.330401 1.238052 11 1 0 1.450884 2.136055 -0.420771 12 1 0 -1.499709 1.330474 1.238060 13 1 0 -1.657759 -2.097697 -0.387362 14 1 0 -1.728011 -1.280485 1.199264 15 1 0 1.727921 -1.280570 1.199274 16 1 0 1.657643 -2.097781 -0.387352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3264489 3.4180734 2.1835663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9174004594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000746 0.000000 -0.000014 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724043. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.509943031 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012903146 0.018914435 0.016694932 2 6 0.058733004 0.016687639 -0.041555294 3 6 0.017674758 -0.017943377 -0.022886364 4 6 -0.014707759 -0.030201890 0.005445300 5 6 -0.047522349 -0.023536986 0.051405431 6 6 0.008418594 0.026986970 -0.001959144 7 1 -0.006195748 0.005021235 0.012700795 8 1 0.017226547 0.004382172 -0.012156371 9 1 -0.013705885 -0.007327903 0.014905862 10 1 -0.004756800 0.003095307 -0.008265029 11 1 0.009947531 0.011132357 -0.001422411 12 1 -0.008576660 0.001649602 -0.004923361 13 1 -0.017201619 -0.009373649 0.012859090 14 1 -0.011710236 -0.005313789 0.006854847 15 1 0.008950955 0.002507898 -0.011221928 16 1 0.016328814 0.003319978 -0.016476356 ------------------------------------------------------------------- Cartesian Forces: Max 0.058733004 RMS 0.019328990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037318422 RMS 0.013792402 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.18111 0.00660 0.01802 0.01848 0.02000 Eigenvalues --- 0.02502 0.03147 0.04191 0.04782 0.05186 Eigenvalues --- 0.05479 0.05587 0.05939 0.06794 0.07367 Eigenvalues --- 0.07711 0.07937 0.07945 0.08261 0.08315 Eigenvalues --- 0.08407 0.10195 0.12184 0.15352 0.15971 Eigenvalues --- 0.15982 0.17762 0.32045 0.34347 0.34434 Eigenvalues --- 0.34437 0.34437 0.34439 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.36929 0.38495 0.39955 Eigenvalues --- 0.40871 0.529251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D3 D39 D4 1 0.58067 -0.57718 -0.17003 0.17002 -0.16958 D42 D35 D36 D17 D20 1 0.16957 0.16580 0.16579 -0.16579 -0.16579 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05474 -0.05474 -0.01048 -0.18111 2 R2 -0.58067 0.58067 0.00000 0.00660 3 R3 0.00419 -0.00419 0.00000 0.01802 4 R4 0.00311 -0.00311 0.00000 0.01848 5 R5 -0.05403 0.05403 -0.00122 0.02000 6 R6 0.00025 -0.00025 -0.02016 0.02502 7 R7 0.57718 -0.57718 0.00000 0.03147 8 R8 -0.00399 0.00399 0.00000 0.04191 9 R9 -0.00292 0.00292 0.01075 0.04782 10 R10 -0.05403 0.05403 0.00000 0.05186 11 R11 -0.00292 0.00292 0.00000 0.05479 12 R12 -0.00399 0.00399 0.00336 0.05587 13 R13 0.05474 -0.05474 0.00229 0.05939 14 R14 0.00025 -0.00025 0.00160 0.06794 15 R15 0.00311 -0.00311 0.00000 0.07367 16 R16 0.00419 -0.00419 0.00372 0.07711 17 A1 0.11189 -0.11189 0.00000 0.07937 18 A2 -0.02319 0.02319 -0.00075 0.07945 19 A3 -0.01376 0.01376 0.00400 0.08261 20 A4 0.04219 -0.04219 0.00000 0.08315 21 A5 -0.00048 0.00048 0.01118 0.08407 22 A6 -0.02187 0.02187 0.00000 0.10195 23 A7 -0.00055 0.00055 0.00000 0.12184 24 A8 -0.00909 0.00909 -0.01978 0.15352 25 A9 0.00964 -0.00964 0.00101 0.15971 26 A10 -0.11298 0.11298 0.00000 0.15982 27 A11 0.03878 -0.03878 0.00000 0.17762 28 A12 0.03030 -0.03030 0.00639 0.32045 29 A13 -0.04404 0.04404 -0.01263 0.34347 30 A14 -0.00010 0.00010 -0.00031 0.34434 31 A15 0.03382 -0.03382 0.00000 0.34437 32 A16 -0.11298 0.11298 0.00000 0.34437 33 A17 -0.00010 0.00010 0.00022 0.34439 34 A18 -0.04404 0.04404 -0.00070 0.34440 35 A19 0.03030 -0.03030 0.00000 0.34441 36 A20 0.03878 -0.03878 -0.00001 0.34441 37 A21 0.03382 -0.03382 0.00000 0.34598 38 A22 -0.00055 0.00055 0.00357 0.36929 39 A23 0.00964 -0.00964 0.00000 0.38495 40 A24 -0.00909 0.00909 -0.01026 0.39955 41 A25 0.11189 -0.11189 0.00000 0.40871 42 A26 -0.00048 0.00048 -0.05243 0.52925 43 A27 0.04219 -0.04219 0.000001000.00000 44 A28 -0.01376 0.01376 0.000001000.00000 45 A29 -0.02319 0.02319 0.000001000.00000 46 A30 -0.02187 0.02187 0.000001000.00000 47 D1 0.05495 -0.05495 0.000001000.00000 48 D2 0.05450 -0.05450 0.000001000.00000 49 D3 0.17003 -0.17003 0.000001000.00000 50 D4 0.16958 -0.16958 0.000001000.00000 51 D5 -0.00647 0.00647 0.000001000.00000 52 D6 -0.00692 0.00692 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01123 0.01123 0.000001000.00000 55 D9 -0.00347 0.00347 0.000001000.00000 56 D10 0.00347 -0.00347 0.000001000.00000 57 D11 -0.00775 0.00775 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01123 -0.01123 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00775 -0.00775 0.000001000.00000 62 D16 0.05317 -0.05317 0.000001000.00000 63 D17 0.16579 -0.16579 0.000001000.00000 64 D18 -0.00436 0.00436 0.000001000.00000 65 D19 0.05316 -0.05316 0.000001000.00000 66 D20 0.16579 -0.16579 0.000001000.00000 67 D21 -0.00436 0.00436 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01355 0.01355 0.000001000.00000 70 D24 -0.00211 0.00211 0.000001000.00000 71 D25 0.00211 -0.00211 0.000001000.00000 72 D26 -0.01144 0.01144 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01355 -0.01355 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01144 -0.01144 0.000001000.00000 77 D31 -0.05318 0.05318 0.000001000.00000 78 D32 -0.05317 0.05317 0.000001000.00000 79 D33 0.00435 -0.00435 0.000001000.00000 80 D34 0.00436 -0.00436 0.000001000.00000 81 D35 -0.16580 0.16580 0.000001000.00000 82 D36 -0.16579 0.16579 0.000001000.00000 83 D37 -0.05494 0.05494 0.000001000.00000 84 D38 0.00648 -0.00648 0.000001000.00000 85 D39 -0.17002 0.17002 0.000001000.00000 86 D40 -0.05449 0.05449 0.000001000.00000 87 D41 0.00693 -0.00693 0.000001000.00000 88 D42 -0.16957 0.16957 0.000001000.00000 RFO step: Lambda0=6.038647658D-04 Lambda=-2.04934533D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06533544 RMS(Int)= 0.00391690 Iteration 2 RMS(Cart)= 0.00401126 RMS(Int)= 0.00156055 Iteration 3 RMS(Cart)= 0.00002566 RMS(Int)= 0.00156046 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00156046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65223 -0.03732 0.00000 -0.03250 -0.03250 2.61974 R2 4.72100 0.02133 0.00000 0.00520 0.00510 4.72610 R3 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 R4 2.05544 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R5 2.62097 -0.03492 0.00000 -0.02707 -0.02707 2.59389 R6 2.03615 -0.00812 0.00000 0.01290 0.01290 2.04905 R7 4.93496 0.02986 0.00000 -0.08996 -0.08986 4.84510 R8 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R9 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04581 R10 2.62097 -0.03492 0.00000 -0.02707 -0.02708 2.59389 R11 2.05693 -0.00767 0.00000 -0.01112 -0.01112 2.04581 R12 2.05550 -0.00955 0.00000 -0.01501 -0.01501 2.04049 R13 2.65223 -0.03732 0.00000 -0.03250 -0.03249 2.61974 R14 2.03615 -0.00812 0.00000 0.01290 0.01290 2.04905 R15 2.05544 -0.01002 0.00000 -0.01514 -0.01514 2.04031 R16 2.05486 -0.01173 0.00000 -0.01893 -0.01893 2.03593 A1 1.49175 0.01490 0.00000 0.03537 0.03952 1.53127 A2 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A3 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 A4 1.75737 0.00278 0.00000 -0.05162 -0.05352 1.70385 A5 1.80331 -0.01825 0.00000 -0.02058 -0.02207 1.78123 A6 2.02492 0.00341 0.00000 0.00959 0.00881 2.03374 A7 2.22891 0.00533 0.00000 -0.06485 -0.06667 2.16224 A8 2.02661 -0.00357 0.00000 0.02783 0.02673 2.05335 A9 2.02668 -0.00229 0.00000 0.03305 0.03179 2.05847 A10 1.44977 0.01302 0.00000 0.05396 0.05813 1.50790 A11 2.09355 -0.00190 0.00000 0.00953 0.00972 2.10327 A12 2.06471 -0.00148 0.00000 0.01767 0.01803 2.08274 A13 1.90031 -0.00130 0.00000 -0.06785 -0.07128 1.82903 A14 1.96916 -0.02357 0.00000 -0.07374 -0.07543 1.89373 A15 1.92541 0.01019 0.00000 0.03109 0.02637 1.95179 A16 1.44978 0.01302 0.00000 0.05396 0.05813 1.50790 A17 1.96915 -0.02357 0.00000 -0.07374 -0.07543 1.89373 A18 1.90031 -0.00130 0.00000 -0.06785 -0.07128 1.82902 A19 2.06471 -0.00148 0.00000 0.01767 0.01802 2.08274 A20 2.09355 -0.00190 0.00000 0.00953 0.00972 2.10327 A21 1.92541 0.01019 0.00000 0.03109 0.02637 1.95179 A22 2.22891 0.00533 0.00000 -0.06484 -0.06667 2.16224 A23 2.02668 -0.00229 0.00000 0.03305 0.03179 2.05847 A24 2.02661 -0.00357 0.00000 0.02784 0.02673 2.05335 A25 1.49174 0.01490 0.00000 0.03537 0.03952 1.53126 A26 1.80332 -0.01825 0.00000 -0.02058 -0.02208 1.78124 A27 1.75737 0.00278 0.00000 -0.05162 -0.05352 1.70385 A28 2.08376 -0.00108 0.00000 0.00527 0.00487 2.08863 A29 2.11010 -0.00238 0.00000 -0.00093 -0.00086 2.10924 A30 2.02492 0.00341 0.00000 0.00959 0.00881 2.03374 D1 1.78679 -0.02749 0.00000 -0.11440 -0.11348 1.67332 D2 -1.30514 -0.01409 0.00000 -0.01493 -0.01510 -1.32024 D3 -2.75533 -0.01545 0.00000 -0.15360 -0.15234 -2.90767 D4 0.43592 -0.00205 0.00000 -0.05413 -0.05396 0.38196 D5 -0.00650 -0.01482 0.00000 -0.11079 -0.11080 -0.11731 D6 -3.09844 -0.00142 0.00000 -0.01133 -0.01242 -3.11086 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.07962 -0.00151 0.00000 -0.01260 -0.01259 -2.09222 D9 2.10515 0.00021 0.00000 0.00414 0.00371 2.10887 D10 -2.10516 -0.00021 0.00000 -0.00414 -0.00371 -2.10887 D11 2.09840 -0.00172 0.00000 -0.01673 -0.01630 2.08210 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.07962 0.00151 0.00000 0.01260 0.01259 2.09222 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09841 0.00172 0.00000 0.01673 0.01630 -2.08210 D16 -1.76661 0.02838 0.00000 0.10758 0.10570 -1.66092 D17 2.63465 0.02262 0.00000 0.15488 0.15392 2.78857 D18 0.19218 0.00833 0.00000 0.05385 0.05332 0.24550 D19 1.32532 0.01494 0.00000 0.00798 0.00691 1.33223 D20 -0.55660 0.00918 0.00000 0.05529 0.05514 -0.50146 D21 -2.99908 -0.00511 0.00000 -0.04575 -0.04546 -3.04453 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.05664 0.00175 0.00000 0.03520 0.03374 2.09038 D24 -2.08284 -0.00214 0.00000 -0.02398 -0.02254 -2.10538 D25 2.08283 0.00214 0.00000 0.02399 0.02255 2.10538 D26 -2.14371 0.00389 0.00000 0.05918 0.05629 -2.08742 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.05664 -0.00175 0.00000 -0.03520 -0.03374 -2.09038 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.14370 -0.00389 0.00000 -0.05918 -0.05629 2.08742 D31 1.76662 -0.02838 0.00000 -0.10758 -0.10570 1.66092 D32 -1.32531 -0.01494 0.00000 -0.00799 -0.00692 -1.33223 D33 -0.19216 -0.00833 0.00000 -0.05385 -0.05333 -0.24549 D34 2.99909 0.00511 0.00000 0.04574 0.04546 3.04454 D35 -2.63464 -0.02262 0.00000 -0.15488 -0.15392 -2.78856 D36 0.55661 -0.00918 0.00000 -0.05529 -0.05514 0.50147 D37 -1.78678 0.02749 0.00000 0.11440 0.11347 -1.67331 D38 0.00652 0.01482 0.00000 0.11079 0.11080 0.11732 D39 2.75534 0.01545 0.00000 0.15359 0.15234 2.90768 D40 1.30515 0.01409 0.00000 0.01493 0.01509 1.32024 D41 3.09845 0.00142 0.00000 0.01132 0.01242 3.11087 D42 -0.43591 0.00205 0.00000 0.05413 0.05396 -0.38195 Item Value Threshold Converged? Maximum Force 0.037318 0.000450 NO RMS Force 0.013792 0.000300 NO Maximum Displacement 0.201554 0.001800 NO RMS Displacement 0.067071 0.001200 NO Predicted change in Energy=-3.181485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037791 -2.078923 -1.702980 2 6 0 0.451994 -0.823090 -1.742625 3 6 0 0.852968 0.233387 -0.963402 4 6 0 -1.002831 -0.469167 0.660203 5 6 0 -1.278914 -1.478362 -0.228288 6 6 0 -0.772433 -2.764221 -0.119253 7 1 0 0.837768 -2.806376 -2.472084 8 1 0 -0.456060 -0.709585 -2.324245 9 1 0 -1.813698 -1.223547 -1.136474 10 1 0 -0.209883 -3.044388 0.758677 11 1 0 -1.179359 -3.569999 -0.707345 12 1 0 1.926831 -2.235490 -1.110687 13 1 0 0.605269 1.246316 -1.243656 14 1 0 1.801712 0.179775 -0.444720 15 1 0 -0.551438 -0.711064 1.614012 16 1 0 -1.649700 0.392648 0.729180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386306 0.000000 3 C 2.434730 1.372630 0.000000 4 C 3.512845 2.831141 2.563917 0.000000 5 C 2.811140 2.391368 2.831148 1.372629 0.000000 6 C 2.500947 2.811148 3.512858 2.434730 1.386306 7 H 1.077367 2.148105 3.393598 4.319904 3.358360 8 H 2.119586 1.084310 2.110603 3.043632 2.379316 9 H 3.030443 2.379316 3.043636 2.110603 1.084310 10 H 2.923793 3.410096 3.852144 2.696335 2.137607 11 H 2.851377 3.358367 4.319915 3.393598 2.148104 12 H 1.079684 2.137607 2.696336 3.852125 3.410084 13 H 3.384563 2.134222 1.079780 3.025484 3.464822 14 H 2.696017 2.124155 1.082599 3.083415 3.505213 15 H 3.924171 3.505201 3.083408 1.082599 2.124155 16 H 4.387103 3.464817 3.025483 1.079780 2.134223 6 7 8 9 10 6 C 0.000000 7 H 2.851374 0.000000 8 H 3.030448 2.468274 0.000000 9 H 2.119587 3.364442 1.875670 0.000000 10 H 1.079684 3.404708 3.875089 3.078844 0.000000 11 H 1.077367 2.786794 3.364446 2.468273 1.834495 12 H 2.923786 1.834495 3.078844 3.875081 2.952014 13 H 4.387113 4.241156 2.473791 3.458774 4.804576 14 H 3.924190 3.735838 3.069383 3.939420 3.986214 15 H 2.696015 4.797541 3.939412 3.069383 2.508517 16 H 3.384562 5.164237 3.458772 2.473792 3.726548 11 12 13 14 15 11 H 0.000000 12 H 3.404705 0.000000 13 H 5.164244 3.726551 0.000000 14 H 4.797558 2.508519 1.790890 0.000000 15 H 3.735838 3.986186 3.651791 3.251044 0.000000 16 H 4.241155 4.804560 3.115400 3.651795 1.790890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250453 1.219288 0.196616 2 6 0 -1.195684 -0.008087 -0.445564 3 6 0 -1.281978 -1.215231 0.202099 4 6 0 1.281938 -1.215264 0.202101 5 6 0 1.195684 -0.008118 -0.445565 6 6 0 1.250493 1.219256 0.196614 7 1 0 -1.393365 2.129276 -0.362148 8 1 0 -0.937836 -0.013853 -1.498754 9 1 0 0.937835 -0.013878 -1.498754 10 1 0 1.476032 1.260817 1.251660 11 1 0 1.393429 2.129238 -0.362154 12 1 0 -1.475982 1.260855 1.251664 13 1 0 -1.557731 -2.108626 -0.338022 14 1 0 -1.625547 -1.243094 1.228356 15 1 0 1.625498 -1.243134 1.228361 16 1 0 1.557669 -2.108667 -0.338017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4552241 3.3812044 2.2251489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0932403275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001855 0.000000 -0.000006 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.544201610 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016544598 0.008885005 0.008618238 2 6 0.038691566 0.002812826 -0.025992471 3 6 0.005990347 0.000590890 -0.007720250 4 6 -0.007597854 -0.004552939 0.004168705 5 6 -0.026793693 -0.021977691 0.031299111 6 6 0.005167022 0.017104940 -0.010377110 7 1 -0.003828292 0.000862276 0.006141659 8 1 0.016647390 0.002911064 -0.005437311 9 1 -0.006935234 -0.006016695 0.015194656 10 1 -0.001796972 0.001156327 -0.004220121 11 1 0.005471217 0.004382643 -0.001994199 12 1 -0.004241148 0.000231142 -0.002081891 13 1 -0.012903884 -0.005327316 0.008240722 14 1 -0.008312374 -0.005098871 0.004671411 15 1 0.006701882 0.000585226 -0.008464595 16 1 0.010284625 0.003451173 -0.012046556 ------------------------------------------------------------------- Cartesian Forces: Max 0.038691566 RMS 0.012030734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020320029 RMS 0.008776856 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23441 0.00627 0.01107 0.01804 0.01905 Eigenvalues --- 0.02126 0.03354 0.04288 0.05176 0.05625 Eigenvalues --- 0.05676 0.05727 0.06154 0.07312 0.07326 Eigenvalues --- 0.07781 0.07859 0.08095 0.08098 0.08186 Eigenvalues --- 0.08351 0.10081 0.12371 0.15584 0.15807 Eigenvalues --- 0.15906 0.17467 0.32047 0.34413 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34467 0.34598 0.38582 0.39306 0.40711 Eigenvalues --- 0.41672 0.524111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58915 -0.53514 -0.17125 -0.17125 0.16927 R1 D35 D17 D36 D20 1 0.16927 -0.14799 0.14798 -0.14075 0.14074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05405 0.16927 -0.00097 -0.23441 2 R2 -0.57695 -0.53514 0.00000 0.00627 3 R3 0.00400 -0.00499 -0.03690 0.01107 4 R4 0.00293 -0.00473 0.00000 0.01804 5 R5 -0.05450 -0.17125 0.00000 0.01905 6 R6 -0.00004 0.02148 -0.01004 0.02126 7 R7 0.57781 0.58915 0.00000 0.03354 8 R8 -0.00416 -0.00591 0.00000 0.04288 9 R9 -0.00307 -0.00217 -0.01761 0.05176 10 R10 -0.05450 -0.17125 0.00000 0.05625 11 R11 -0.00307 -0.00217 0.00000 0.05676 12 R12 -0.00416 -0.00591 0.00118 0.05727 13 R13 0.05405 0.16927 -0.00166 0.06154 14 R14 -0.00004 0.02148 0.00366 0.07312 15 R15 0.00293 -0.00473 0.00000 0.07326 16 R16 0.00400 -0.00499 0.01041 0.07781 17 A1 0.11241 0.10643 0.00000 0.07859 18 A2 -0.02020 -0.01580 -0.00012 0.08095 19 A3 -0.01252 -0.02278 0.00000 0.08098 20 A4 0.03843 0.00175 -0.00370 0.08186 21 A5 0.00024 0.02203 -0.00762 0.08351 22 A6 -0.01932 -0.00652 0.00000 0.10081 23 A7 -0.00004 -0.05118 0.00000 0.12371 24 A8 -0.00946 0.03270 -0.02096 0.15584 25 A9 0.00944 0.01720 0.00000 0.15807 26 A10 -0.11151 -0.11627 0.00581 0.15906 27 A11 0.03410 0.03126 0.00000 0.17467 28 A12 0.02479 0.03238 0.00977 0.32047 29 A13 -0.03947 -0.02213 -0.00939 0.34413 30 A14 -0.00186 0.00887 0.00113 0.34436 31 A15 0.02825 0.01154 0.00000 0.34437 32 A16 -0.11151 -0.11627 0.00002 0.34437 33 A17 -0.00186 0.00887 0.00040 0.34441 34 A18 -0.03947 -0.02213 0.00001 0.34441 35 A19 0.02479 0.03238 -0.00001 0.34441 36 A20 0.03410 0.03126 -0.00711 0.34467 37 A21 0.02825 0.01154 0.00000 0.34598 38 A22 -0.00005 -0.05118 0.00000 0.38582 39 A23 0.00944 0.01720 0.01259 0.39306 40 A24 -0.00945 0.03270 0.00000 0.40711 41 A25 0.11242 0.10643 -0.01173 0.41672 42 A26 0.00024 0.02203 -0.06167 0.52411 43 A27 0.03843 0.00175 0.000001000.00000 44 A28 -0.01252 -0.02278 0.000001000.00000 45 A29 -0.02020 -0.01580 0.000001000.00000 46 A30 -0.01933 -0.00652 0.000001000.00000 47 D1 0.05852 0.06277 0.000001000.00000 48 D2 0.05827 0.07118 0.000001000.00000 49 D3 0.16966 0.12776 0.000001000.00000 50 D4 0.16942 0.13617 0.000001000.00000 51 D5 -0.00530 -0.02187 0.000001000.00000 52 D6 -0.00555 -0.01345 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01231 -0.00213 0.000001000.00000 55 D9 -0.00422 -0.00182 0.000001000.00000 56 D10 0.00422 0.00182 0.000001000.00000 57 D11 -0.00809 -0.00032 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01231 0.00213 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00809 0.00032 0.000001000.00000 62 D16 0.06030 0.05615 0.000001000.00000 63 D17 0.16923 0.14798 0.000001000.00000 64 D18 -0.00256 0.00394 0.000001000.00000 65 D19 0.05905 0.04891 0.000001000.00000 66 D20 0.16799 0.14074 0.000001000.00000 67 D21 -0.00380 -0.00330 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01289 -0.00522 0.000001000.00000 70 D24 -0.00203 0.00076 0.000001000.00000 71 D25 0.00203 -0.00076 0.000001000.00000 72 D26 -0.01086 -0.00598 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01289 0.00522 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01086 0.00598 0.000001000.00000 77 D31 -0.06030 -0.05616 0.000001000.00000 78 D32 -0.05906 -0.04892 0.000001000.00000 79 D33 0.00255 -0.00394 0.000001000.00000 80 D34 0.00380 0.00330 0.000001000.00000 81 D35 -0.16924 -0.14799 0.000001000.00000 82 D36 -0.16799 -0.14075 0.000001000.00000 83 D37 -0.05851 -0.06276 0.000001000.00000 84 D38 0.00531 0.02187 0.000001000.00000 85 D39 -0.16965 -0.12775 0.000001000.00000 86 D40 -0.05826 -0.07118 0.000001000.00000 87 D41 0.00555 0.01345 0.000001000.00000 88 D42 -0.16941 -0.13617 0.000001000.00000 RFO step: Lambda0=3.980074966D-06 Lambda=-4.23778295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.07395675 RMS(Int)= 0.00370179 Iteration 2 RMS(Cart)= 0.00420858 RMS(Int)= 0.00144606 Iteration 3 RMS(Cart)= 0.00001948 RMS(Int)= 0.00144598 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61974 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R2 4.72610 0.00985 0.00000 -0.11088 -0.11061 4.61549 R3 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 R4 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R5 2.59389 -0.00980 0.00000 0.00203 0.00203 2.59592 R6 2.04905 -0.01072 0.00000 -0.01255 -0.01255 2.03649 R7 4.84510 0.01156 0.00000 -0.13835 -0.13862 4.70648 R8 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R9 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R10 2.59389 -0.00980 0.00000 0.00203 0.00203 2.59592 R11 2.04581 -0.00479 0.00000 -0.01125 -0.01125 2.03456 R12 2.04049 -0.00418 0.00000 -0.00751 -0.00751 2.03298 R13 2.61974 -0.01947 0.00000 -0.00883 -0.00882 2.61092 R14 2.04905 -0.01072 0.00000 -0.01255 -0.01255 2.03649 R15 2.04031 -0.00467 0.00000 -0.00863 -0.00863 2.03167 R16 2.03593 -0.00426 0.00000 -0.00588 -0.00588 2.03005 A1 1.53127 0.01132 0.00000 0.05981 0.06223 1.59350 A2 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A3 2.08863 -0.00089 0.00000 -0.00509 -0.00451 2.08412 A4 1.70385 0.00242 0.00000 -0.02839 -0.03000 1.67385 A5 1.78123 -0.01414 0.00000 -0.04819 -0.04892 1.73231 A6 2.03374 0.00162 0.00000 0.00365 0.00257 2.03631 A7 2.16224 0.00817 0.00000 -0.02953 -0.03057 2.13167 A8 2.05335 -0.00482 0.00000 0.01020 0.00906 2.06240 A9 2.05847 -0.00447 0.00000 0.00844 0.00730 2.06577 A10 1.50790 0.01118 0.00000 0.06598 0.06820 1.57610 A11 2.10327 -0.00089 0.00000 0.01291 0.01348 2.11675 A12 2.08274 -0.00155 0.00000 0.00208 0.00311 2.08585 A13 1.82903 -0.00209 0.00000 -0.06532 -0.06755 1.76147 A14 1.89373 -0.01813 0.00000 -0.09859 -0.09988 1.79385 A15 1.95179 0.00691 0.00000 0.03807 0.03217 1.98396 A16 1.50790 0.01118 0.00000 0.06597 0.06820 1.57610 A17 1.89373 -0.01813 0.00000 -0.09859 -0.09988 1.79385 A18 1.82902 -0.00209 0.00000 -0.06532 -0.06755 1.76148 A19 2.08274 -0.00155 0.00000 0.00208 0.00311 2.08585 A20 2.10327 -0.00089 0.00000 0.01291 0.01348 2.11676 A21 1.95179 0.00691 0.00000 0.03807 0.03217 1.98396 A22 2.16224 0.00817 0.00000 -0.02953 -0.03057 2.13167 A23 2.05847 -0.00447 0.00000 0.00844 0.00730 2.06577 A24 2.05335 -0.00483 0.00000 0.01020 0.00906 2.06240 A25 1.53126 0.01132 0.00000 0.05982 0.06224 1.59350 A26 1.78124 -0.01414 0.00000 -0.04819 -0.04893 1.73231 A27 1.70385 0.00242 0.00000 -0.02839 -0.03000 1.67385 A28 2.08863 -0.00089 0.00000 -0.00509 -0.00451 2.08412 A29 2.10924 -0.00073 0.00000 0.00693 0.00710 2.11634 A30 2.03374 0.00162 0.00000 0.00365 0.00257 2.03631 D1 1.67332 -0.02032 0.00000 -0.12365 -0.12305 1.55027 D2 -1.32024 -0.01080 0.00000 -0.03682 -0.03673 -1.35696 D3 -2.90767 -0.01077 0.00000 -0.12074 -0.11990 -3.02757 D4 0.38196 -0.00125 0.00000 -0.03391 -0.03357 0.34839 D5 -0.11731 -0.01043 0.00000 -0.10198 -0.10198 -0.21929 D6 -3.11086 -0.00091 0.00000 -0.01515 -0.01566 -3.12652 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09222 -0.00053 0.00000 -0.00444 -0.00377 -2.09599 D9 2.10887 0.00085 0.00000 0.01395 0.01362 2.12249 D10 -2.10887 -0.00085 0.00000 -0.01395 -0.01362 -2.12249 D11 2.08210 -0.00138 0.00000 -0.01839 -0.01739 2.06471 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09222 0.00053 0.00000 0.00444 0.00377 2.09598 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.08210 0.00138 0.00000 0.01839 0.01739 -2.06471 D16 -1.66092 0.02030 0.00000 0.12096 0.12027 -1.54065 D17 2.78857 0.01618 0.00000 0.15668 0.15624 2.94481 D18 0.24550 0.00557 0.00000 0.04524 0.04477 0.29027 D19 1.33223 0.01073 0.00000 0.03402 0.03392 1.36615 D20 -0.50146 0.00661 0.00000 0.06974 0.06988 -0.43158 D21 -3.04453 -0.00400 0.00000 -0.04170 -0.04159 -3.08612 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09038 0.00011 0.00000 0.01355 0.01130 2.10169 D24 -2.10538 -0.00191 0.00000 -0.02575 -0.02384 -2.12923 D25 2.10538 0.00191 0.00000 0.02575 0.02384 2.12922 D26 -2.08742 0.00202 0.00000 0.03930 0.03515 -2.05228 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09038 -0.00011 0.00000 -0.01355 -0.01131 -2.10169 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.08742 -0.00202 0.00000 -0.03930 -0.03515 2.05227 D31 1.66092 -0.02030 0.00000 -0.12096 -0.12027 1.54065 D32 -1.33223 -0.01073 0.00000 -0.03403 -0.03392 -1.36614 D33 -0.24549 -0.00558 0.00000 -0.04524 -0.04477 -0.29026 D34 3.04454 0.00400 0.00000 0.04170 0.04159 3.08613 D35 -2.78856 -0.01618 0.00000 -0.15668 -0.15624 -2.94480 D36 0.50147 -0.00661 0.00000 -0.06974 -0.06988 0.43159 D37 -1.67331 0.02032 0.00000 0.12364 0.12305 -1.55026 D38 0.11732 0.01043 0.00000 0.10197 0.10198 0.21929 D39 2.90768 0.01077 0.00000 0.12073 0.11989 3.02757 D40 1.32024 0.01080 0.00000 0.03681 0.03673 1.35697 D41 3.11087 0.00091 0.00000 0.01514 0.01565 3.12652 D42 -0.38195 0.00125 0.00000 0.03391 0.03357 -0.34838 Item Value Threshold Converged? Maximum Force 0.020320 0.000450 NO RMS Force 0.008777 0.000300 NO Maximum Displacement 0.221174 0.001800 NO RMS Displacement 0.074669 0.001200 NO Predicted change in Energy=-2.510324D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012493 -2.076884 -1.684798 2 6 0 0.475818 -0.808874 -1.799074 3 6 0 0.824193 0.211478 -0.947852 4 6 0 -0.978511 -0.470973 0.629302 5 6 0 -1.337439 -1.495318 -0.212689 6 6 0 -0.755363 -2.746141 -0.138137 7 1 0 0.810903 -2.835649 -2.418050 8 1 0 -0.388176 -0.677083 -2.429557 9 1 0 -1.926377 -1.259397 -1.083813 10 1 0 -0.152149 -2.997730 0.715507 11 1 0 -1.116928 -3.565465 -0.731434 12 1 0 1.865992 -2.233721 -1.050121 13 1 0 0.542373 1.229565 -1.151415 14 1 0 1.713079 0.120853 -0.347161 15 1 0 -0.434398 -0.692122 1.531630 16 1 0 -1.555491 0.435375 0.683973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381639 0.000000 3 C 2.411461 1.373704 0.000000 4 C 3.449363 2.850660 2.490561 0.000000 5 C 2.833285 2.505139 2.850661 1.373704 0.000000 6 C 2.442412 2.833288 3.449368 2.411461 1.381639 7 H 1.074255 2.145514 3.383289 4.252064 3.357898 8 H 2.115652 1.077666 2.110647 3.122115 2.546589 9 H 3.109087 2.546588 3.122114 2.110646 1.077666 10 H 2.822377 3.392425 3.744198 2.659850 2.126899 11 H 2.767528 3.357899 4.252068 3.383289 2.145514 12 H 1.075115 2.126900 2.659850 3.744187 3.392418 13 H 3.382028 2.139890 1.075808 2.894110 3.440914 14 H 2.666484 2.122088 1.076643 2.923764 3.454815 15 H 3.788993 3.454810 2.923760 1.076643 2.122088 16 H 4.303145 3.440915 2.894111 1.075808 2.139890 6 7 8 9 10 6 C 0.000000 7 H 2.767527 0.000000 8 H 3.109089 2.469278 0.000000 9 H 2.115652 3.428915 2.125131 0.000000 10 H 1.075115 3.282213 3.915679 3.067122 0.000000 11 H 1.074255 2.663426 3.428915 2.469277 1.829415 12 H 2.822373 1.829415 3.067123 3.915674 2.788197 13 H 4.303149 4.266432 2.476868 3.506313 4.673091 14 H 3.789003 3.720673 3.064041 3.961488 3.786013 15 H 2.666484 4.663202 3.961485 3.064041 2.462021 16 H 3.382028 5.091362 3.506317 2.476869 3.708986 11 12 13 14 15 11 H 0.000000 12 H 3.282211 0.000000 13 H 5.091363 3.708987 0.000000 14 H 4.663212 2.462022 1.801838 0.000000 15 H 3.720673 3.785995 3.441757 2.966890 0.000000 16 H 4.266432 4.673083 2.898348 3.441760 1.801838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221197 1.206924 0.202397 2 6 0 -1.252570 -0.003029 -0.463904 3 6 0 -1.245289 -1.204417 0.202187 4 6 0 1.245272 -1.204431 0.202188 5 6 0 1.252569 -0.003044 -0.463904 6 6 0 1.221215 1.206910 0.202394 7 1 0 -1.331699 2.136494 -0.324586 8 1 0 -1.062566 -0.004687 -1.524687 9 1 0 1.062565 -0.004702 -1.524687 10 1 0 1.394111 1.230065 1.263264 11 1 0 1.331727 2.136478 -0.324591 12 1 0 -1.394086 1.230079 1.263267 13 1 0 -1.449187 -2.128294 -0.309906 14 1 0 -1.483457 -1.230294 1.251837 15 1 0 1.483433 -1.230309 1.251841 16 1 0 1.449161 -2.128312 -0.309902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4804323 3.4218729 2.2631546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9191620680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001301 0.000000 -0.000004 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568991891 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017948136 0.003816158 0.006042938 2 6 0.029834398 0.000673268 -0.008583229 3 6 -0.004249167 0.000556601 -0.002418206 4 6 -0.002234178 0.001319447 -0.004180600 5 6 -0.009562115 -0.014241198 0.025883856 6 6 0.004883983 0.012460195 -0.013932565 7 1 -0.001654354 0.000804957 0.002500047 8 1 0.008878927 0.002359564 -0.005177307 9 1 -0.006106684 -0.003313526 0.007933309 10 1 -0.000189408 -0.000496964 -0.001593418 11 1 0.002051656 0.002207923 -0.000742213 12 1 -0.001254384 -0.000900046 -0.000661780 13 1 -0.008048743 -0.003589254 0.003725653 14 1 -0.004077025 -0.003160604 0.003275682 15 1 0.004451212 0.000067998 -0.004185683 16 1 0.005224015 0.001435480 -0.007886486 ------------------------------------------------------------------- Cartesian Forces: Max 0.029834398 RMS 0.008201121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863927 RMS 0.005605382 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.23365 0.00607 0.01448 0.01759 0.01944 Eigenvalues --- 0.02306 0.03568 0.04486 0.05559 0.05718 Eigenvalues --- 0.05766 0.05969 0.06457 0.07317 0.07490 Eigenvalues --- 0.07737 0.07784 0.07873 0.08000 0.08429 Eigenvalues --- 0.08600 0.09664 0.12964 0.15516 0.15522 Eigenvalues --- 0.15721 0.17634 0.31966 0.34422 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34463 0.34598 0.38603 0.39239 0.40635 Eigenvalues --- 0.41692 0.518551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59373 -0.53502 -0.17126 -0.17126 0.16894 R1 D35 D17 D36 D20 1 0.16894 -0.14491 0.14490 -0.14086 0.14086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.16894 -0.00183 -0.23365 2 R2 -0.57696 -0.53502 0.00000 0.00607 3 R3 0.00406 -0.00499 -0.02752 0.01448 4 R4 0.00298 -0.00468 0.00000 0.01759 5 R5 -0.05429 -0.17126 0.00000 0.01944 6 R6 -0.00002 0.02158 -0.01442 0.02306 7 R7 0.57699 0.59373 0.00000 0.03568 8 R8 -0.00412 -0.00587 0.00000 0.04486 9 R9 -0.00303 -0.00207 -0.01294 0.05559 10 R10 -0.05429 -0.17126 -0.00751 0.05718 11 R11 -0.00303 -0.00207 0.00000 0.05766 12 R12 -0.00412 -0.00587 0.00000 0.05969 13 R13 0.05415 0.16894 0.00095 0.06457 14 R14 -0.00002 0.02158 0.00298 0.07317 15 R15 0.00298 -0.00468 0.00000 0.07490 16 R16 0.00406 -0.00499 0.00000 0.07737 17 A1 0.11081 0.10456 -0.00457 0.07784 18 A2 -0.02092 -0.01627 0.00000 0.07873 19 A3 -0.01084 -0.02110 -0.00086 0.08000 20 A4 0.03767 0.00149 -0.00146 0.08429 21 A5 0.00207 0.02383 0.00097 0.08600 22 A6 -0.01769 -0.00535 0.00000 0.09664 23 A7 -0.00004 -0.04961 0.00000 0.12964 24 A8 -0.00957 0.03099 0.00003 0.15516 25 A9 0.00956 0.01690 0.00748 0.15522 26 A10 -0.11026 -0.11044 0.00836 0.15721 27 A11 0.03025 0.02618 0.00000 0.17634 28 A12 0.01782 0.02539 0.00991 0.31966 29 A13 -0.03792 -0.02276 -0.00295 0.34422 30 A14 -0.00267 0.00863 0.00000 0.34437 31 A15 0.02310 0.00801 0.00000 0.34437 32 A16 -0.11026 -0.11044 -0.00069 0.34438 33 A17 -0.00267 0.00863 0.00000 0.34441 34 A18 -0.03793 -0.02276 0.00000 0.34441 35 A19 0.01782 0.02539 0.00015 0.34444 36 A20 0.03025 0.02618 -0.00314 0.34463 37 A21 0.02310 0.00801 0.00000 0.34598 38 A22 -0.00004 -0.04962 0.00000 0.38603 39 A23 0.00956 0.01690 0.00701 0.39239 40 A24 -0.00957 0.03099 0.00000 0.40635 41 A25 0.11081 0.10457 -0.00602 0.41692 42 A26 0.00206 0.02382 -0.03478 0.51855 43 A27 0.03767 0.00149 0.000001000.00000 44 A28 -0.01084 -0.02110 0.000001000.00000 45 A29 -0.02092 -0.01627 0.000001000.00000 46 A30 -0.01769 -0.00535 0.000001000.00000 47 D1 0.06060 0.06650 0.000001000.00000 48 D2 0.05962 0.07232 0.000001000.00000 49 D3 0.17086 0.13092 0.000001000.00000 50 D4 0.16988 0.13673 0.000001000.00000 51 D5 -0.00453 -0.01876 0.000001000.00000 52 D6 -0.00551 -0.01295 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.01151 -0.00241 0.000001000.00000 55 D9 -0.00271 -0.00213 0.000001000.00000 56 D10 0.00271 0.00213 0.000001000.00000 57 D11 -0.00880 -0.00028 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.01151 0.00241 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00880 0.00028 0.000001000.00000 62 D16 0.06157 0.05288 0.000001000.00000 63 D17 0.17076 0.14490 0.000001000.00000 64 D18 -0.00348 0.00201 0.000001000.00000 65 D19 0.06009 0.04884 0.000001000.00000 66 D20 0.16929 0.14086 0.000001000.00000 67 D21 -0.00496 -0.00203 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01127 -0.00192 0.000001000.00000 70 D24 -0.00078 0.00152 0.000001000.00000 71 D25 0.00078 -0.00152 0.000001000.00000 72 D26 -0.01050 -0.00343 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.01127 0.00191 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01050 0.00343 0.000001000.00000 77 D31 -0.06158 -0.05289 0.000001000.00000 78 D32 -0.06010 -0.04885 0.000001000.00000 79 D33 0.00348 -0.00202 0.000001000.00000 80 D34 0.00496 0.00202 0.000001000.00000 81 D35 -0.17077 -0.14491 0.000001000.00000 82 D36 -0.16929 -0.14086 0.000001000.00000 83 D37 -0.06059 -0.06650 0.000001000.00000 84 D38 0.00454 0.01877 0.000001000.00000 85 D39 -0.17085 -0.13091 0.000001000.00000 86 D40 -0.05962 -0.07231 0.000001000.00000 87 D41 0.00552 0.01295 0.000001000.00000 88 D42 -0.16987 -0.13673 0.000001000.00000 RFO step: Lambda0=1.433082953D-05 Lambda=-2.82084351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.06560594 RMS(Int)= 0.00219055 Iteration 2 RMS(Cart)= 0.00300625 RMS(Int)= 0.00069309 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00069308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.01084 0.00000 -0.00436 -0.00436 2.60656 R2 4.61549 0.00120 0.00000 -0.15749 -0.15739 4.45810 R3 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 R4 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 R5 2.59592 -0.00591 0.00000 -0.00375 -0.00376 2.59217 R6 2.03649 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R7 4.70648 0.00085 0.00000 -0.16645 -0.16655 4.53993 R8 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R9 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R10 2.59592 -0.00591 0.00000 -0.00375 -0.00376 2.59216 R11 2.03456 -0.00127 0.00000 -0.00285 -0.00285 2.03171 R12 2.03298 -0.00199 0.00000 -0.00431 -0.00431 2.02867 R13 2.61092 -0.01084 0.00000 -0.00436 -0.00436 2.60656 R14 2.03649 -0.00380 0.00000 -0.00100 -0.00100 2.03549 R15 2.03167 -0.00126 0.00000 -0.00132 -0.00132 2.03035 R16 2.03005 -0.00196 0.00000 -0.00295 -0.00295 2.02710 A1 1.59350 0.00750 0.00000 0.05634 0.05639 1.64989 A2 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A3 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A4 1.67385 0.00268 0.00000 -0.00114 -0.00131 1.67254 A5 1.73231 -0.00983 0.00000 -0.05004 -0.05018 1.68212 A6 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03445 A7 2.13167 0.00731 0.00000 -0.00457 -0.00503 2.12664 A8 2.06240 -0.00428 0.00000 -0.00211 -0.00256 2.05984 A9 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A10 1.57610 0.00752 0.00000 0.05835 0.05841 1.63451 A11 2.11675 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A12 2.08585 -0.00038 0.00000 0.00250 0.00364 2.08948 A13 1.76147 -0.00072 0.00000 -0.03562 -0.03597 1.72550 A14 1.79385 -0.01237 0.00000 -0.08437 -0.08467 1.70918 A15 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A16 1.57610 0.00752 0.00000 0.05834 0.05841 1.63451 A17 1.79385 -0.01237 0.00000 -0.08437 -0.08467 1.70918 A18 1.76148 -0.00072 0.00000 -0.03562 -0.03597 1.72550 A19 2.08585 -0.00038 0.00000 0.00250 0.00363 2.08948 A20 2.11676 -0.00106 0.00000 -0.00055 -0.00024 2.11652 A21 1.98396 0.00368 0.00000 0.02441 0.02150 2.00546 A22 2.13167 0.00731 0.00000 -0.00457 -0.00503 2.12664 A23 2.06577 -0.00412 0.00000 -0.00436 -0.00480 2.06097 A24 2.06240 -0.00428 0.00000 -0.00211 -0.00256 2.05984 A25 1.59350 0.00750 0.00000 0.05634 0.05640 1.64989 A26 1.73231 -0.00983 0.00000 -0.05004 -0.05019 1.68213 A27 1.67385 0.00268 0.00000 -0.00114 -0.00131 1.67254 A28 2.08412 0.00013 0.00000 0.00019 0.00100 2.08511 A29 2.11634 -0.00087 0.00000 -0.00096 -0.00142 2.11492 A30 2.03631 0.00051 0.00000 -0.00147 -0.00186 2.03445 D1 1.55027 -0.01386 0.00000 -0.10419 -0.10422 1.44605 D2 -1.35696 -0.00789 0.00000 -0.04902 -0.04901 -1.40598 D3 -3.02757 -0.00619 0.00000 -0.07095 -0.07095 -3.09851 D4 0.34839 -0.00021 0.00000 -0.01577 -0.01574 0.33264 D5 -0.21929 -0.00687 0.00000 -0.07902 -0.07912 -0.29841 D6 -3.12652 -0.00089 0.00000 -0.02385 -0.02392 3.13275 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09599 -0.00045 0.00000 -0.00550 -0.00468 -2.10066 D9 2.12249 0.00038 0.00000 0.00656 0.00700 2.12949 D10 -2.12249 -0.00038 0.00000 -0.00656 -0.00700 -2.12950 D11 2.06471 -0.00084 0.00000 -0.01206 -0.01168 2.05303 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09598 0.00045 0.00000 0.00550 0.00468 2.10066 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.06471 0.00084 0.00000 0.01206 0.01168 -2.05303 D16 -1.54065 0.01376 0.00000 0.10311 0.10309 -1.43756 D17 2.94481 0.01006 0.00000 0.10874 0.10884 3.05364 D18 0.29027 0.00377 0.00000 0.03992 0.03981 0.33007 D19 1.36615 0.00776 0.00000 0.04812 0.04814 1.41428 D20 -0.43158 0.00406 0.00000 0.05376 0.05389 -0.37769 D21 -3.08612 -0.00223 0.00000 -0.01507 -0.01514 -3.10126 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10169 -0.00012 0.00000 0.00636 0.00479 2.10647 D24 -2.12923 -0.00056 0.00000 -0.00839 -0.00765 -2.13687 D25 2.12922 0.00056 0.00000 0.00839 0.00765 2.13687 D26 -2.05228 0.00045 0.00000 0.01475 0.01244 -2.03984 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10169 0.00012 0.00000 -0.00636 -0.00479 -2.10648 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.05227 -0.00045 0.00000 -0.01475 -0.01244 2.03983 D31 1.54065 -0.01376 0.00000 -0.10311 -0.10309 1.43757 D32 -1.36614 -0.00776 0.00000 -0.04812 -0.04814 -1.41428 D33 -0.29026 -0.00377 0.00000 -0.03992 -0.03981 -0.33007 D34 3.08613 0.00223 0.00000 0.01507 0.01514 3.10127 D35 -2.94480 -0.01006 0.00000 -0.10875 -0.10884 -3.05364 D36 0.43159 -0.00406 0.00000 -0.05376 -0.05389 0.37770 D37 -1.55026 0.01386 0.00000 0.10419 0.10421 -1.44605 D38 0.21929 0.00687 0.00000 0.07902 0.07912 0.29841 D39 3.02757 0.00619 0.00000 0.07095 0.07094 3.09852 D40 1.35697 0.00789 0.00000 0.04902 0.04901 1.40598 D41 3.12652 0.00089 0.00000 0.02384 0.02392 -3.13274 D42 -0.34838 0.00021 0.00000 0.01577 0.01574 -0.33264 Item Value Threshold Converged? Maximum Force 0.013864 0.000450 NO RMS Force 0.005605 0.000300 NO Maximum Displacement 0.196500 0.001800 NO RMS Displacement 0.065677 0.001200 NO Predicted change in Energy=-1.476238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979695 -2.084850 -1.659971 2 6 0 0.502865 -0.800667 -1.821425 3 6 0 0.789985 0.196201 -0.923974 4 6 0 -0.948927 -0.462099 0.597370 5 6 0 -1.362478 -1.506828 -0.189471 6 6 0 -0.727875 -2.731284 -0.166053 7 1 0 0.781124 -2.846636 -2.388617 8 1 0 -0.314183 -0.646623 -2.506208 9 1 0 -2.012264 -1.289462 -1.020587 10 1 0 -0.080911 -2.975657 0.656194 11 1 0 -1.084164 -3.552774 -0.756718 12 1 0 1.799459 -2.263805 -0.988902 13 1 0 0.481649 1.209458 -1.099181 14 1 0 1.623186 0.086007 -0.253494 15 1 0 -0.330415 -0.653570 1.455678 16 1 0 -1.496729 0.460503 0.631670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379334 0.000000 3 C 2.404346 1.371715 0.000000 4 C 3.383563 2.841285 2.402428 0.000000 5 C 2.825289 2.577100 2.841284 1.371715 0.000000 6 C 2.359124 2.825290 3.383565 2.404346 1.379334 7 H 1.072694 2.141290 3.376998 4.194665 3.350576 8 H 2.111572 1.077137 2.105470 3.173191 2.684426 9 H 3.161214 2.684425 3.173189 2.105469 1.077137 10 H 2.698712 3.348130 3.649119 2.659866 2.124858 11 H 2.688899 3.350575 4.194665 3.376998 2.141290 12 H 1.074416 2.124858 2.659865 3.649113 3.348126 13 H 3.378610 2.136045 1.073526 2.778298 3.406844 14 H 2.665498 2.121254 1.075133 2.764083 3.384585 15 H 3.670452 3.384582 2.764081 1.075133 2.121254 16 H 4.226479 3.406847 2.778299 1.073526 2.136045 6 7 8 9 10 6 C 0.000000 7 H 2.688899 0.000000 8 H 3.161215 2.460402 0.000000 9 H 2.111572 3.478406 2.346016 0.000000 10 H 1.074416 3.167117 3.934412 3.063491 0.000000 11 H 1.072694 2.577018 3.478404 2.460402 1.826445 12 H 2.698709 1.826445 3.063491 3.934410 2.597857 13 H 4.226479 4.266641 2.461323 3.531343 4.573073 14 H 3.670458 3.724005 3.060207 3.961925 3.620119 15 H 2.665498 4.563295 3.961925 3.060207 2.468504 16 H 3.378610 5.024731 3.531349 2.461323 3.716495 11 12 13 14 15 11 H 0.000000 12 H 3.167116 0.000000 13 H 5.024729 3.716495 0.000000 14 H 4.563299 2.468504 1.811197 0.000000 15 H 3.724005 3.620109 3.264602 2.699036 0.000000 16 H 4.266641 4.573069 2.733270 3.264603 1.811198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179559 1.203317 0.200419 2 6 0 -1.288550 -0.002010 -0.461298 3 6 0 -1.201216 -1.200930 0.199433 4 6 0 1.201211 -1.200934 0.199435 5 6 0 1.288550 -0.002016 -0.461298 6 6 0 1.179565 1.203314 0.200416 7 1 0 -1.288505 2.134650 -0.320564 8 1 0 -1.173009 -0.003604 -1.532219 9 1 0 1.173007 -0.003611 -1.532219 10 1 0 1.298934 1.232992 1.267769 11 1 0 1.288513 2.134645 -0.320569 12 1 0 -1.298924 1.232994 1.267771 13 1 0 -1.366638 -2.131262 -0.310053 14 1 0 -1.349523 -1.234988 1.263743 15 1 0 1.349514 -1.234990 1.263746 16 1 0 1.366632 -2.131268 -0.310049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940542 3.5233125 2.3111301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2602854055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000000 -0.000002 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724313. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583879486 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016480941 -0.000401886 0.006790677 2 6 0.020997483 0.001168503 -0.004113464 3 6 -0.006863024 -0.000038797 0.001010796 4 6 0.001270341 0.003040312 -0.006104645 5 6 -0.005238500 -0.008763866 0.018839723 6 6 0.007172497 0.008552846 -0.013903331 7 1 -0.000002829 0.000588571 0.000359066 8 1 0.006649186 0.001734332 -0.004147301 9 1 -0.004807821 -0.002602949 0.005876218 10 1 -0.000548830 -0.000884188 -0.000621147 11 1 0.000095834 0.000625887 0.000272771 12 1 -0.000192337 -0.000749203 -0.000933043 13 1 -0.004291520 -0.001728441 0.001484532 14 1 -0.002131754 -0.001449797 0.001574724 15 1 0.002120423 0.000159986 -0.002145474 16 1 0.002251792 0.000748690 -0.004240099 ------------------------------------------------------------------- Cartesian Forces: Max 0.020997483 RMS 0.006205849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010136025 RMS 0.003808062 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23322 0.00599 0.01387 0.01690 0.01963 Eigenvalues --- 0.02306 0.03711 0.04733 0.05513 0.05782 Eigenvalues --- 0.05889 0.06096 0.06579 0.07158 0.07447 Eigenvalues --- 0.07736 0.07892 0.07897 0.07943 0.08679 Eigenvalues --- 0.08850 0.09238 0.13628 0.15304 0.15342 Eigenvalues --- 0.15683 0.17994 0.31803 0.34424 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34465 0.34598 0.38560 0.39137 0.40600 Eigenvalues --- 0.41686 0.515461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.59503 -0.53986 -0.17094 -0.17094 0.16866 R1 D35 D17 D36 D20 1 0.16865 -0.14382 0.14381 -0.14061 0.14061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.16865 -0.00019 -0.23322 2 R2 -0.57739 -0.53986 0.00000 0.00599 3 R3 0.00422 -0.00501 -0.02279 0.01387 4 R4 0.00312 -0.00471 0.00000 0.01690 5 R5 -0.05388 -0.17094 0.00000 0.01963 6 R6 0.00009 0.02162 -0.00958 0.02306 7 R7 0.57831 0.59503 0.00000 0.03711 8 R8 -0.00397 -0.00588 0.00000 0.04733 9 R9 -0.00290 -0.00209 -0.00370 0.05513 10 R10 -0.05388 -0.17094 0.00000 0.05782 11 R11 -0.00290 -0.00209 0.00929 0.05889 12 R12 -0.00397 -0.00588 0.00000 0.06096 13 R13 0.05439 0.16866 0.00086 0.06579 14 R14 0.00009 0.02162 -0.00221 0.07158 15 R15 0.00312 -0.00471 0.00000 0.07447 16 R16 0.00422 -0.00501 0.00000 0.07736 17 A1 0.10924 0.10493 -0.00081 0.07892 18 A2 -0.02422 -0.01859 0.00000 0.07897 19 A3 -0.00976 -0.02010 0.00058 0.07943 20 A4 0.03911 0.00234 -0.00062 0.08679 21 A5 0.00281 0.02277 0.00042 0.08850 22 A6 -0.01695 -0.00514 0.00000 0.09238 23 A7 0.00020 -0.04821 0.00000 0.13628 24 A8 -0.00925 0.02994 0.00000 0.15304 25 A9 0.00926 0.01611 0.00285 0.15342 26 A10 -0.11066 -0.10459 -0.00690 0.15683 27 A11 0.02913 0.02394 0.00000 0.17994 28 A12 0.01264 0.02080 0.00758 0.31803 29 A13 -0.03812 -0.02621 -0.00095 0.34424 30 A14 -0.00106 0.00749 0.00000 0.34437 31 A15 0.01950 0.00612 0.00000 0.34437 32 A16 -0.11065 -0.10459 -0.00026 0.34438 33 A17 -0.00106 0.00749 0.00000 0.34441 34 A18 -0.03813 -0.02621 0.00000 0.34441 35 A19 0.01264 0.02080 -0.00014 0.34444 36 A20 0.02913 0.02394 -0.00124 0.34465 37 A21 0.01950 0.00612 0.00000 0.34598 38 A22 0.00020 -0.04821 0.00000 0.38560 39 A23 0.00926 0.01611 0.00655 0.39137 40 A24 -0.00925 0.02994 0.00000 0.40600 41 A25 0.10925 0.10494 -0.00216 0.41686 42 A26 0.00280 0.02276 -0.01986 0.51546 43 A27 0.03910 0.00234 0.000001000.00000 44 A28 -0.00976 -0.02010 0.000001000.00000 45 A29 -0.02422 -0.01859 0.000001000.00000 46 A30 -0.01696 -0.00514 0.000001000.00000 47 D1 0.06193 0.06510 0.000001000.00000 48 D2 0.05961 0.07049 0.000001000.00000 49 D3 0.17227 0.13028 0.000001000.00000 50 D4 0.16995 0.13567 0.000001000.00000 51 D5 -0.00377 -0.01941 0.000001000.00000 52 D6 -0.00609 -0.01402 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00973 -0.00158 0.000001000.00000 55 D9 0.00008 -0.00071 0.000001000.00000 56 D10 -0.00007 0.00071 0.000001000.00000 57 D11 -0.00980 -0.00087 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00973 0.00158 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00980 0.00087 0.000001000.00000 62 D16 0.05934 0.05094 0.000001000.00000 63 D17 0.16918 0.14381 0.000001000.00000 64 D18 -0.00545 0.00117 0.000001000.00000 65 D19 0.05872 0.04773 0.000001000.00000 66 D20 0.16856 0.14061 0.000001000.00000 67 D21 -0.00607 -0.00203 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00936 0.00153 0.000001000.00000 70 D24 0.00167 0.00356 0.000001000.00000 71 D25 -0.00167 -0.00356 0.000001000.00000 72 D26 -0.01104 -0.00203 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00936 -0.00153 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01104 0.00203 0.000001000.00000 77 D31 -0.05935 -0.05094 0.000001000.00000 78 D32 -0.05872 -0.04774 0.000001000.00000 79 D33 0.00544 -0.00118 0.000001000.00000 80 D34 0.00607 0.00203 0.000001000.00000 81 D35 -0.16919 -0.14382 0.000001000.00000 82 D36 -0.16856 -0.14061 0.000001000.00000 83 D37 -0.06192 -0.06509 0.000001000.00000 84 D38 0.00378 0.01942 0.000001000.00000 85 D39 -0.17226 -0.13027 0.000001000.00000 86 D40 -0.05961 -0.07049 0.000001000.00000 87 D41 0.00609 0.01403 0.000001000.00000 88 D42 -0.16995 -0.13566 0.000001000.00000 RFO step: Lambda0=1.588366708D-07 Lambda=-2.01068634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06182363 RMS(Int)= 0.00195140 Iteration 2 RMS(Cart)= 0.00281192 RMS(Int)= 0.00046512 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00046511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60656 -0.00467 0.00000 0.00125 0.00125 2.60781 R2 4.45810 -0.00200 0.00000 -0.16960 -0.16958 4.28852 R3 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 R4 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02978 R5 2.59217 -0.00253 0.00000 0.00121 0.00120 2.59337 R6 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R7 4.53993 -0.00120 0.00000 -0.17754 -0.17757 4.36236 R8 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R9 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R10 2.59216 -0.00253 0.00000 0.00121 0.00120 2.59337 R11 2.03171 -0.00052 0.00000 -0.00140 -0.00140 2.03031 R12 2.02867 -0.00064 0.00000 -0.00144 -0.00144 2.02723 R13 2.60656 -0.00467 0.00000 0.00125 0.00125 2.60781 R14 2.03549 -0.00216 0.00000 0.00044 0.00044 2.03593 R15 2.03035 -0.00060 0.00000 -0.00058 -0.00058 2.02977 R16 2.02710 -0.00066 0.00000 -0.00053 -0.00053 2.02657 A1 1.64989 0.00525 0.00000 0.05468 0.05424 1.70413 A2 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A3 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A4 1.67254 0.00306 0.00000 0.01766 0.01773 1.69027 A5 1.68212 -0.00684 0.00000 -0.04610 -0.04600 1.63612 A6 2.03445 0.00007 0.00000 -0.00523 -0.00520 2.02925 A7 2.12664 0.00478 0.00000 -0.00280 -0.00318 2.12346 A8 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A9 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A10 1.63451 0.00504 0.00000 0.05646 0.05602 1.69053 A11 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A12 2.08948 0.00000 0.00000 0.00131 0.00246 2.09194 A13 1.72550 0.00079 0.00000 -0.01088 -0.01086 1.71464 A14 1.70918 -0.00845 0.00000 -0.07363 -0.07357 1.63561 A15 2.00546 0.00171 0.00000 0.01135 0.01016 2.01562 A16 1.63451 0.00504 0.00000 0.05646 0.05602 1.69053 A17 1.70918 -0.00845 0.00000 -0.07363 -0.07357 1.63561 A18 1.72550 0.00079 0.00000 -0.01088 -0.01086 1.71464 A19 2.08948 0.00000 0.00000 0.00131 0.00246 2.09194 A20 2.11652 -0.00083 0.00000 -0.00298 -0.00311 2.11341 A21 2.00546 0.00171 0.00000 0.01135 0.01016 2.01562 A22 2.12664 0.00478 0.00000 -0.00280 -0.00318 2.12346 A23 2.06097 -0.00261 0.00000 -0.00303 -0.00326 2.05771 A24 2.05984 -0.00303 0.00000 -0.00452 -0.00471 2.05513 A25 1.64989 0.00525 0.00000 0.05468 0.05424 1.70413 A26 1.68213 -0.00684 0.00000 -0.04610 -0.04600 1.63612 A27 1.67254 0.00306 0.00000 0.01765 0.01773 1.69027 A28 2.08511 0.00025 0.00000 -0.00044 0.00022 2.08533 A29 2.11492 -0.00089 0.00000 -0.00374 -0.00487 2.11005 A30 2.03445 0.00007 0.00000 -0.00523 -0.00520 2.02925 D1 1.44605 -0.01008 0.00000 -0.10140 -0.10150 1.34455 D2 -1.40598 -0.00619 0.00000 -0.05995 -0.05998 -1.46596 D3 -3.09851 -0.00332 0.00000 -0.04691 -0.04709 3.13758 D4 0.33264 0.00056 0.00000 -0.00546 -0.00557 0.32707 D5 -0.29841 -0.00526 0.00000 -0.07986 -0.07991 -0.37832 D6 3.13275 -0.00137 0.00000 -0.03841 -0.03839 3.09436 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10066 -0.00010 0.00000 -0.00192 -0.00111 -2.10177 D9 2.12949 0.00047 0.00000 0.00826 0.00926 2.13876 D10 -2.12950 -0.00047 0.00000 -0.00826 -0.00926 -2.13876 D11 2.05303 -0.00057 0.00000 -0.01018 -0.01037 2.04265 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10066 0.00010 0.00000 0.00192 0.00111 2.10177 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.05303 0.00057 0.00000 0.01018 0.01037 -2.04266 D16 -1.43756 0.01014 0.00000 0.10033 0.10041 -1.33716 D17 3.05364 0.00615 0.00000 0.07790 0.07805 3.13169 D18 0.33007 0.00329 0.00000 0.04835 0.04836 0.37843 D19 1.41428 0.00618 0.00000 0.05862 0.05860 1.47288 D20 -0.37769 0.00220 0.00000 0.03619 0.03624 -0.34145 D21 -3.10126 -0.00067 0.00000 0.00664 0.00655 -3.09471 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10647 -0.00032 0.00000 0.00107 -0.00012 2.10636 D24 -2.13687 -0.00042 0.00000 -0.00777 -0.00787 -2.14474 D25 2.13687 0.00042 0.00000 0.00777 0.00787 2.14474 D26 -2.03984 0.00011 0.00000 0.00884 0.00775 -2.03209 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10648 0.00032 0.00000 -0.00107 0.00012 -2.10636 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03983 -0.00011 0.00000 -0.00884 -0.00775 2.03208 D31 1.43757 -0.01014 0.00000 -0.10033 -0.10041 1.33716 D32 -1.41428 -0.00618 0.00000 -0.05862 -0.05860 -1.47288 D33 -0.33007 -0.00329 0.00000 -0.04835 -0.04836 -0.37843 D34 3.10127 0.00067 0.00000 -0.00664 -0.00655 3.09472 D35 -3.05364 -0.00615 0.00000 -0.07790 -0.07805 -3.13169 D36 0.37770 -0.00220 0.00000 -0.03619 -0.03624 0.34146 D37 -1.44605 0.01008 0.00000 0.10140 0.10150 -1.34455 D38 0.29841 0.00526 0.00000 0.07986 0.07991 0.37832 D39 3.09852 0.00332 0.00000 0.04691 0.04709 -3.13758 D40 1.40598 0.00619 0.00000 0.05995 0.05998 1.46596 D41 -3.13274 0.00137 0.00000 0.03841 0.03839 -3.09436 D42 -0.33264 -0.00056 0.00000 0.00546 0.00557 -0.32707 Item Value Threshold Converged? Maximum Force 0.010136 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.174635 0.001800 NO RMS Displacement 0.061745 0.001200 NO Predicted change in Energy=-1.025700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944200 -2.095814 -1.634434 2 6 0 0.530711 -0.794375 -1.833618 3 6 0 0.753417 0.183643 -0.897010 4 6 0 -0.917480 -0.448908 0.564829 5 6 0 -1.377482 -1.516757 -0.164175 6 6 0 -0.698418 -2.717658 -0.197340 7 1 0 0.760446 -2.851179 -2.373168 8 1 0 -0.229985 -0.617733 -2.575817 9 1 0 -2.091563 -1.322466 -0.947157 10 1 0 -0.012377 -2.958992 0.593115 11 1 0 -1.067210 -3.543070 -0.774191 12 1 0 1.731746 -2.298719 -0.932783 13 1 0 0.435949 1.194433 -1.065343 14 1 0 1.533628 0.059294 -0.168913 15 1 0 -0.238002 -0.611393 1.381055 16 1 0 -1.457564 0.477607 0.591261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379996 0.000000 3 C 2.403354 1.372352 0.000000 4 C 3.318871 2.822968 2.308461 0.000000 5 C 2.808412 2.636300 2.822967 1.372352 0.000000 6 C 2.269388 2.808412 3.318871 2.403355 1.379996 7 H 1.072413 2.138769 3.374794 4.149478 3.351279 8 H 2.109416 1.077368 2.104204 3.219442 2.817981 9 H 3.207222 2.817980 3.219439 2.104204 1.077368 10 H 2.573342 3.296898 3.561329 2.668432 2.125333 11 H 2.623040 3.351277 4.149477 3.374794 2.138769 12 H 1.074111 2.125333 2.668432 3.561326 3.296896 13 H 3.377560 2.134147 1.072763 2.681381 3.383961 14 H 2.672015 2.122695 1.074392 2.608558 3.310366 15 H 3.562903 3.310366 2.608558 1.074392 2.122695 16 H 4.164695 3.383964 2.681382 1.072763 2.134147 6 7 8 9 10 6 C 0.000000 7 H 2.623040 0.000000 8 H 3.207221 2.451592 0.000000 9 H 2.109417 3.536159 2.571897 0.000000 10 H 1.074111 3.067199 3.946008 3.061645 0.000000 11 H 1.072413 2.525028 3.536156 2.451592 1.823005 12 H 2.573341 1.823005 3.061645 3.946007 2.409625 13 H 4.164694 4.264116 2.451315 3.568902 4.494710 14 H 3.562906 3.731944 3.059720 3.956884 3.475754 15 H 2.672015 4.484164 3.956886 3.059720 2.486559 16 H 3.377560 4.978777 3.568908 2.451315 3.728107 11 12 13 14 15 11 H 0.000000 12 H 3.067200 0.000000 13 H 4.978775 3.728106 0.000000 14 H 4.484166 2.486559 1.815772 0.000000 15 H 3.731943 3.475748 3.114496 2.447630 0.000000 16 H 4.264116 4.494708 2.616022 3.114496 1.815772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134694 1.202659 0.196097 2 6 0 -1.318150 -0.001676 -0.452217 3 6 0 -1.154230 -1.200616 0.195103 4 6 0 1.154231 -1.200615 0.195105 5 6 0 1.318149 -0.001675 -0.452217 6 6 0 1.134694 1.202660 0.196095 7 1 0 -1.262515 2.132448 -0.322772 8 1 0 -1.285949 -0.001684 -1.529103 9 1 0 1.285947 -0.001686 -1.529104 10 1 0 1.204813 1.242465 1.267175 11 1 0 1.262513 2.132448 -0.322776 12 1 0 -1.204811 1.242461 1.267178 13 1 0 -1.308009 -2.131419 -0.315560 14 1 0 -1.223815 -1.244024 1.266360 15 1 0 1.223815 -1.244021 1.266362 16 1 0 1.308013 -2.131419 -0.315557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5045343 3.6398749 2.3574291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6207274839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000000 -0.000001 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724530. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593941125 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014375941 -0.002198806 0.006656991 2 6 0.014916658 0.002133493 -0.001613314 3 6 -0.007228318 -0.001187630 0.000980851 4 6 0.001715958 0.002198353 -0.006844294 5 6 -0.003038547 -0.004663896 0.014095326 6 6 0.007662146 0.006144229 -0.012623748 7 1 0.001056208 0.000543552 -0.000600293 8 1 0.005415307 0.001388751 -0.002819360 9 1 -0.003394400 -0.001946336 0.004888077 10 1 -0.001402372 -0.001114938 0.000450697 11 1 -0.000816411 -0.000165380 0.001038052 12 1 0.000922517 -0.000234799 -0.001583308 13 1 -0.001577264 -0.000611997 0.000151166 14 1 -0.000247379 -0.000255865 -0.000194414 15 1 -0.000064980 -0.000186791 -0.000354001 16 1 0.000456818 0.000158058 -0.001628428 ------------------------------------------------------------------- Cartesian Forces: Max 0.014916658 RMS 0.004947808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115702 RMS 0.002555491 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23279 0.00594 0.01527 0.01604 0.01977 Eigenvalues --- 0.02300 0.03835 0.04981 0.05382 0.05814 Eigenvalues --- 0.06170 0.06216 0.06547 0.06887 0.07114 Eigenvalues --- 0.07923 0.07997 0.08015 0.08059 0.08861 Eigenvalues --- 0.08962 0.09105 0.14360 0.15133 0.15166 Eigenvalues --- 0.15781 0.18398 0.31641 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34466 0.34598 0.38503 0.39040 0.40582 Eigenvalues --- 0.41655 0.513911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.58914 -0.55174 -0.17030 -0.17030 0.16835 R1 D35 D17 D36 D20 1 0.16835 -0.14522 0.14521 -0.14122 0.14122 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05440 0.16835 0.00236 -0.23279 2 R2 -0.57737 -0.55174 0.00000 0.00594 3 R3 0.00432 -0.00503 -0.01610 0.01527 4 R4 0.00322 -0.00472 0.00000 0.01604 5 R5 -0.05350 -0.17030 0.00000 0.01977 6 R6 0.00016 0.02175 -0.00608 0.02300 7 R7 0.58100 0.58914 0.00000 0.03835 8 R8 -0.00387 -0.00594 0.00000 0.04981 9 R9 -0.00280 -0.00214 0.00118 0.05382 10 R10 -0.05350 -0.17030 0.00000 0.05814 11 R11 -0.00280 -0.00214 0.00000 0.06170 12 R12 -0.00387 -0.00594 -0.00518 0.06216 13 R13 0.05440 0.16835 -0.00042 0.06547 14 R14 0.00016 0.02175 -0.00139 0.06887 15 R15 0.00322 -0.00472 0.00000 0.07114 16 R16 0.00432 -0.00503 0.00000 0.07923 17 A1 0.10797 0.10716 -0.00024 0.07997 18 A2 -0.02941 -0.02258 0.00000 0.08015 19 A3 -0.00962 -0.01990 -0.00015 0.08059 20 A4 0.04058 0.00404 0.00000 0.08861 21 A5 0.00327 0.02010 0.00033 0.08962 22 A6 -0.01701 -0.00601 -0.00013 0.09105 23 A7 0.00036 -0.04670 0.00000 0.14360 24 A8 -0.00861 0.02897 0.00000 0.15133 25 A9 0.00877 0.01483 0.00118 0.15166 26 A10 -0.11127 -0.09739 -0.00550 0.15781 27 A11 0.03073 0.02381 0.00000 0.18398 28 A12 0.00904 0.01812 0.00497 0.31641 29 A13 -0.03871 -0.03025 -0.00031 0.34425 30 A14 0.00079 0.00407 0.00000 0.34437 31 A15 0.01720 0.00543 0.00000 0.34437 32 A16 -0.11126 -0.09738 -0.00012 0.34438 33 A17 0.00079 0.00406 0.00000 0.34441 34 A18 -0.03871 -0.03025 0.00000 0.34441 35 A19 0.00904 0.01812 -0.00021 0.34444 36 A20 0.03073 0.02381 -0.00036 0.34466 37 A21 0.01720 0.00543 0.00000 0.34598 38 A22 0.00035 -0.04670 0.00000 0.38503 39 A23 0.00877 0.01484 0.00484 0.39040 40 A24 -0.00861 0.02897 0.00000 0.40582 41 A25 0.10798 0.10716 0.00024 0.41655 42 A26 0.00327 0.02010 -0.01274 0.51391 43 A27 0.04057 0.00404 0.000001000.00000 44 A28 -0.00962 -0.01990 0.000001000.00000 45 A29 -0.02941 -0.02258 0.000001000.00000 46 A30 -0.01701 -0.00601 0.000001000.00000 47 D1 0.06261 0.05954 0.000001000.00000 48 D2 0.05926 0.06607 0.000001000.00000 49 D3 0.17266 0.12721 0.000001000.00000 50 D4 0.16932 0.13374 0.000001000.00000 51 D5 -0.00306 -0.02304 0.000001000.00000 52 D6 -0.00640 -0.01652 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00751 -0.00016 0.000001000.00000 55 D9 0.00376 0.00203 0.000001000.00000 56 D10 -0.00376 -0.00202 0.000001000.00000 57 D11 -0.01127 -0.00218 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00751 0.00016 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01127 0.00218 0.000001000.00000 62 D16 0.05655 0.05203 0.000001000.00000 63 D17 0.16702 0.14521 0.000001000.00000 64 D18 -0.00718 0.00231 0.000001000.00000 65 D19 0.05674 0.04804 0.000001000.00000 66 D20 0.16721 0.14122 0.000001000.00000 67 D21 -0.00699 -0.00168 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00700 0.00487 0.000001000.00000 70 D24 0.00512 0.00682 0.000001000.00000 71 D25 -0.00512 -0.00682 0.000001000.00000 72 D26 -0.01212 -0.00196 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00700 -0.00487 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01212 0.00196 0.000001000.00000 77 D31 -0.05655 -0.05204 0.000001000.00000 78 D32 -0.05674 -0.04804 0.000001000.00000 79 D33 0.00717 -0.00232 0.000001000.00000 80 D34 0.00698 0.00168 0.000001000.00000 81 D35 -0.16703 -0.14522 0.000001000.00000 82 D36 -0.16721 -0.14122 0.000001000.00000 83 D37 -0.06260 -0.05954 0.000001000.00000 84 D38 0.00307 0.02305 0.000001000.00000 85 D39 -0.17265 -0.12721 0.000001000.00000 86 D40 -0.05926 -0.06607 0.000001000.00000 87 D41 0.00640 0.01652 0.000001000.00000 88 D42 -0.16932 -0.13374 0.000001000.00000 RFO step: Lambda0=2.395711777D-05 Lambda=-1.17128106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05809900 RMS(Int)= 0.00208254 Iteration 2 RMS(Cart)= 0.00298034 RMS(Int)= 0.00051855 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00051853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R2 4.28852 -0.00213 0.00000 -0.16758 -0.16757 4.12095 R3 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 R4 2.02978 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R5 2.59337 -0.00222 0.00000 0.00366 0.00366 2.59703 R6 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R7 4.36236 0.00059 0.00000 -0.18980 -0.18981 4.17255 R8 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R9 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R10 2.59337 -0.00222 0.00000 0.00366 0.00366 2.59703 R11 2.03031 -0.00028 0.00000 -0.00117 -0.00117 2.02914 R12 2.02723 -0.00013 0.00000 -0.00018 -0.00018 2.02704 R13 2.60781 -0.00157 0.00000 0.00195 0.00195 2.60977 R14 2.03593 -0.00165 0.00000 0.00011 0.00011 2.03604 R15 2.02977 -0.00031 0.00000 -0.00028 -0.00028 2.02950 R16 2.02657 -0.00015 0.00000 0.00060 0.00060 2.02717 A1 1.70413 0.00362 0.00000 0.05577 0.05519 1.75932 A2 2.11005 -0.00088 0.00000 -0.00674 -0.00868 2.10137 A3 2.08533 -0.00001 0.00000 -0.00437 -0.00421 2.08112 A4 1.69027 0.00283 0.00000 0.03147 0.03153 1.72180 A5 1.63612 -0.00392 0.00000 -0.03252 -0.03222 1.60391 A6 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 A7 2.12346 0.00253 0.00000 -0.00876 -0.00917 2.11429 A8 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A9 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A10 1.69053 0.00312 0.00000 0.06023 0.05963 1.75015 A11 2.11341 -0.00065 0.00000 -0.00491 -0.00589 2.10752 A12 2.09194 -0.00013 0.00000 -0.00434 -0.00338 2.08856 A13 1.71464 0.00167 0.00000 0.01105 0.01106 1.72570 A14 1.63561 -0.00481 0.00000 -0.05618 -0.05585 1.57976 A15 2.01562 0.00071 0.00000 0.00226 0.00213 2.01774 A16 1.69053 0.00312 0.00000 0.06023 0.05962 1.75015 A17 1.63561 -0.00481 0.00000 -0.05618 -0.05585 1.57976 A18 1.71464 0.00167 0.00000 0.01105 0.01106 1.72570 A19 2.09194 -0.00013 0.00000 -0.00434 -0.00338 2.08856 A20 2.11341 -0.00065 0.00000 -0.00491 -0.00589 2.10752 A21 2.01562 0.00071 0.00000 0.00226 0.00213 2.01774 A22 2.12346 0.00253 0.00000 -0.00876 -0.00917 2.11429 A23 2.05771 -0.00152 0.00000 -0.00036 -0.00054 2.05717 A24 2.05513 -0.00165 0.00000 -0.00197 -0.00212 2.05301 A25 1.70413 0.00362 0.00000 0.05577 0.05519 1.75932 A26 1.63612 -0.00392 0.00000 -0.03252 -0.03222 1.60391 A27 1.69027 0.00283 0.00000 0.03147 0.03153 1.72180 A28 2.08533 -0.00001 0.00000 -0.00437 -0.00421 2.08112 A29 2.11005 -0.00088 0.00000 -0.00674 -0.00868 2.10137 A30 2.02925 -0.00010 0.00000 -0.00963 -0.00966 2.01959 D1 1.34455 -0.00688 0.00000 -0.10731 -0.10737 1.23718 D2 -1.46596 -0.00440 0.00000 -0.06935 -0.06934 -1.53530 D3 3.13758 -0.00140 0.00000 -0.03558 -0.03592 3.10167 D4 0.32707 0.00108 0.00000 0.00238 0.00212 0.32919 D5 -0.37832 -0.00444 0.00000 -0.10133 -0.10124 -0.47956 D6 3.09436 -0.00196 0.00000 -0.06336 -0.06321 3.03115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.10177 0.00021 0.00000 0.00215 0.00290 -2.09887 D9 2.13876 0.00059 0.00000 0.01316 0.01454 2.15330 D10 -2.13876 -0.00059 0.00000 -0.01316 -0.01454 -2.15330 D11 2.04265 -0.00038 0.00000 -0.01101 -0.01163 2.03102 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.10177 -0.00021 0.00000 -0.00215 -0.00290 2.09886 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.04266 0.00038 0.00000 0.01101 0.01163 -2.03102 D16 -1.33716 0.00712 0.00000 0.10478 0.10486 -1.23230 D17 3.13169 0.00326 0.00000 0.05364 0.05383 -3.09766 D18 0.37843 0.00332 0.00000 0.07408 0.07406 0.45250 D19 1.47288 0.00461 0.00000 0.06647 0.06645 1.53933 D20 -0.34145 0.00075 0.00000 0.01533 0.01542 -0.32603 D21 -3.09471 0.00082 0.00000 0.03577 0.03565 -3.05906 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.10636 -0.00053 0.00000 -0.00560 -0.00659 2.09977 D24 -2.14474 -0.00050 0.00000 -0.01260 -0.01354 -2.15828 D25 2.14474 0.00050 0.00000 0.01260 0.01354 2.15828 D26 -2.03209 -0.00003 0.00000 0.00700 0.00695 -2.02514 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.10636 0.00053 0.00000 0.00560 0.00659 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.03208 0.00003 0.00000 -0.00700 -0.00695 2.02513 D31 1.33716 -0.00712 0.00000 -0.10478 -0.10486 1.23230 D32 -1.47288 -0.00461 0.00000 -0.06647 -0.06645 -1.53933 D33 -0.37843 -0.00332 0.00000 -0.07408 -0.07407 -0.45249 D34 3.09472 -0.00082 0.00000 -0.03577 -0.03566 3.05906 D35 -3.13169 -0.00326 0.00000 -0.05364 -0.05383 3.09766 D36 0.34146 -0.00075 0.00000 -0.01533 -0.01542 0.32603 D37 -1.34455 0.00688 0.00000 0.10731 0.10737 -1.23718 D38 0.37832 0.00444 0.00000 0.10133 0.10124 0.47956 D39 -3.13758 0.00140 0.00000 0.03558 0.03591 -3.10167 D40 1.46596 0.00440 0.00000 0.06935 0.06934 1.53530 D41 -3.09436 0.00196 0.00000 0.06336 0.06320 -3.03115 D42 -0.32707 -0.00108 0.00000 -0.00238 -0.00212 -0.32919 Item Value Threshold Converged? Maximum Force 0.007116 0.000450 NO RMS Force 0.002555 0.000300 NO Maximum Displacement 0.188045 0.001800 NO RMS Displacement 0.057921 0.001200 NO Predicted change in Energy=-6.583465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907536 -2.104632 -1.610141 2 6 0 0.562310 -0.788010 -1.843738 3 6 0 0.713098 0.169775 -0.869790 4 6 0 -0.885098 -0.435253 0.528444 5 6 0 -1.390796 -1.527395 -0.135002 6 6 0 -0.670898 -2.702178 -0.229201 7 1 0 0.750845 -2.849258 -2.366272 8 1 0 -0.130476 -0.587591 -2.644193 9 1 0 -2.170958 -1.360052 -0.859013 10 1 0 0.041785 -2.943586 0.537091 11 1 0 -1.061191 -3.535236 -0.780960 12 1 0 1.671688 -2.326554 -0.888878 13 1 0 0.405719 1.182543 -1.044236 14 1 0 1.450314 0.034412 -0.100910 15 1 0 -0.161810 -0.575891 1.309509 16 1 0 -1.432052 0.486819 0.563601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381029 0.000000 3 C 2.399762 1.374287 0.000000 4 C 3.251755 2.801192 2.208018 0.000000 5 C 2.791338 2.698350 2.801190 1.374287 0.000000 6 C 2.180714 2.791339 3.251755 2.399762 1.381029 7 H 1.072731 2.134790 3.369784 4.108905 3.363407 8 H 2.109063 1.077427 2.105642 3.264703 2.961026 9 H 3.255107 2.961025 3.264700 2.105642 1.077427 10 H 2.462514 3.253582 3.481808 2.674121 2.123580 11 H 2.571003 3.363406 4.108905 3.369784 2.134790 12 H 1.073963 2.123580 2.674120 3.481806 3.253581 13 H 3.373068 2.132323 1.072665 2.599383 3.376083 14 H 2.673555 2.121880 1.073772 2.463903 3.242269 15 H 3.464810 3.242269 2.463904 1.073772 2.121880 16 H 4.112718 3.376085 2.599383 1.072665 2.132323 6 7 8 9 10 6 C 0.000000 7 H 2.571003 0.000000 8 H 3.255107 2.443175 0.000000 9 H 2.109063 3.609223 2.819065 0.000000 10 H 1.073963 2.990180 3.962443 3.058254 0.000000 11 H 1.072731 2.503448 3.609221 2.443174 1.817653 12 H 2.462514 1.817653 3.058254 3.962442 2.251821 13 H 4.112717 4.257030 2.445556 3.624688 4.433732 14 H 3.464812 3.733185 3.058443 3.953841 3.355513 15 H 2.673554 4.417295 3.953843 3.058442 2.498811 16 H 3.373068 4.947585 3.624693 2.445556 3.733708 11 12 13 14 15 11 H 0.000000 12 H 2.990181 0.000000 13 H 4.947583 3.733707 0.000000 14 H 4.417296 2.498811 1.816383 0.000000 15 H 3.733184 3.355509 2.992373 2.227262 0.000000 16 H 4.257030 4.433730 2.539011 2.992371 1.816383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090358 1.200600 0.189435 2 6 0 -1.349175 -0.001581 -0.439070 3 6 0 -1.104008 -1.199123 0.188983 4 6 0 1.104011 -1.199120 0.188984 5 6 0 1.349175 -0.001578 -0.439070 6 6 0 1.090356 1.200602 0.189433 7 1 0 -1.251726 2.127937 -0.325112 8 1 0 -1.409534 -0.000168 -1.514804 9 1 0 1.409531 -0.000167 -1.514804 10 1 0 1.125910 1.250332 1.261655 11 1 0 1.251721 2.127939 -0.325116 12 1 0 -1.125911 1.250328 1.261657 13 1 0 -1.269502 -2.129052 -0.319401 14 1 0 -1.113630 -1.248453 1.261578 15 1 0 1.113633 -1.248449 1.261580 16 1 0 1.269508 -2.129050 -0.319398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5341792 3.7508510 2.3997262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0325492979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600104126 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009625822 -0.003400460 0.004183132 2 6 0.008375659 0.002329171 0.000320845 3 6 -0.004798472 -0.000326021 -0.000635510 4 6 -0.000223813 0.001405787 -0.004637834 5 6 -0.001030343 -0.001231706 0.008549971 6 6 0.005643917 0.002380190 -0.009176084 7 1 0.001349225 0.000242346 -0.000766894 8 1 0.004038174 0.001056434 -0.001423432 9 1 -0.001917066 -0.001198052 0.003786666 10 1 -0.002061665 -0.001247930 0.001282180 11 1 -0.000863665 -0.000595399 0.001169132 12 1 0.001768982 0.000202221 -0.002069176 13 1 0.000182506 0.000175309 -0.000404381 14 1 0.001789514 0.000886934 -0.001898974 15 1 -0.002178207 -0.000615101 0.001572317 16 1 -0.000448925 -0.000063723 0.000148041 ------------------------------------------------------------------- Cartesian Forces: Max 0.009625822 RMS 0.003279517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004504046 RMS 0.001552276 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23198 0.00590 0.01501 0.01632 0.01994 Eigenvalues --- 0.02365 0.03969 0.05144 0.05177 0.06021 Eigenvalues --- 0.06263 0.06388 0.06510 0.06745 0.06827 Eigenvalues --- 0.07976 0.08119 0.08173 0.08205 0.08645 Eigenvalues --- 0.09327 0.09489 0.14953 0.14969 0.15190 Eigenvalues --- 0.15914 0.18811 0.31457 0.34425 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34444 Eigenvalues --- 0.34467 0.34598 0.38469 0.38970 0.40585 Eigenvalues --- 0.41610 0.511701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.57857 -0.56757 -0.16944 -0.16944 0.16770 R1 D35 D17 D36 D20 1 0.16770 -0.14654 0.14653 -0.14112 0.14111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05404 0.16770 0.00419 -0.23198 2 R2 -0.57811 -0.56757 0.00000 0.00590 3 R3 0.00429 -0.00504 0.00000 0.01501 4 R4 0.00320 -0.00472 -0.00792 0.01632 5 R5 -0.05329 -0.16944 0.00000 0.01994 6 R6 0.00014 0.02196 -0.00343 0.02365 7 R7 0.58311 0.57857 0.00000 0.03969 8 R8 -0.00390 -0.00600 0.00000 0.05144 9 R9 -0.00282 -0.00218 -0.00009 0.05177 10 R10 -0.05328 -0.16944 0.00000 0.06021 11 R11 -0.00282 -0.00218 0.00000 0.06263 12 R12 -0.00390 -0.00600 0.00026 0.06388 13 R13 0.05404 0.16770 0.00056 0.06510 14 R14 0.00014 0.02196 0.00000 0.06745 15 R15 0.00320 -0.00472 0.00083 0.06827 16 R16 0.00429 -0.00504 0.00000 0.07976 17 A1 0.10787 0.11043 0.00036 0.08119 18 A2 -0.03648 -0.02860 0.00000 0.08173 19 A3 -0.01121 -0.02141 -0.00043 0.08205 20 A4 0.04148 0.00695 0.00000 0.08645 21 A5 0.00309 0.01733 0.00115 0.09327 22 A6 -0.01832 -0.00839 0.00099 0.09489 23 A7 0.00032 -0.04547 0.00000 0.14953 24 A8 -0.00780 0.02809 0.00025 0.14969 25 A9 0.00804 0.01350 0.00000 0.15190 26 A10 -0.11131 -0.08935 -0.00279 0.15914 27 A11 0.03554 0.02593 0.00000 0.18811 28 A12 0.00809 0.01763 0.00437 0.31457 29 A13 -0.03968 -0.03313 -0.00007 0.34425 30 A14 0.00108 -0.00054 0.00000 0.34437 31 A15 0.01675 0.00602 0.00000 0.34437 32 A16 -0.11130 -0.08935 -0.00010 0.34438 33 A17 0.00108 -0.00055 0.00000 0.34441 34 A18 -0.03968 -0.03313 0.00000 0.34441 35 A19 0.00809 0.01763 -0.00035 0.34444 36 A20 0.03554 0.02593 0.00019 0.34467 37 A21 0.01675 0.00602 0.00000 0.34598 38 A22 0.00032 -0.04547 0.00000 0.38469 39 A23 0.00804 0.01350 0.00534 0.38970 40 A24 -0.00780 0.02809 0.00000 0.40585 41 A25 0.10788 0.11044 0.00246 0.41610 42 A26 0.00308 0.01733 -0.00739 0.51170 43 A27 0.04148 0.00695 0.000001000.00000 44 A28 -0.01121 -0.02141 0.000001000.00000 45 A29 -0.03648 -0.02860 0.000001000.00000 46 A30 -0.01832 -0.00839 0.000001000.00000 47 D1 0.06163 0.05146 0.000001000.00000 48 D2 0.05828 0.05979 0.000001000.00000 49 D3 0.17079 0.12322 0.000001000.00000 50 D4 0.16744 0.13155 0.000001000.00000 51 D5 -0.00299 -0.02865 0.000001000.00000 52 D6 -0.00634 -0.02032 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00535 0.00134 0.000001000.00000 55 D9 0.00805 0.00587 0.000001000.00000 56 D10 -0.00805 -0.00587 0.000001000.00000 57 D11 -0.01340 -0.00453 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00535 -0.00134 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01340 0.00453 0.000001000.00000 62 D16 0.05512 0.05520 0.000001000.00000 63 D17 0.16575 0.14653 0.000001000.00000 64 D18 -0.00773 0.00585 0.000001000.00000 65 D19 0.05525 0.04978 0.000001000.00000 66 D20 0.16588 0.14111 0.000001000.00000 67 D21 -0.00760 0.00043 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00444 0.00752 0.000001000.00000 70 D24 0.00934 0.01068 0.000001000.00000 71 D25 -0.00934 -0.01068 0.000001000.00000 72 D26 -0.01378 -0.00316 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00444 -0.00752 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01378 0.00316 0.000001000.00000 77 D31 -0.05513 -0.05521 0.000001000.00000 78 D32 -0.05525 -0.04979 0.000001000.00000 79 D33 0.00772 -0.00585 0.000001000.00000 80 D34 0.00760 -0.00043 0.000001000.00000 81 D35 -0.16576 -0.14654 0.000001000.00000 82 D36 -0.16588 -0.14112 0.000001000.00000 83 D37 -0.06162 -0.05145 0.000001000.00000 84 D38 0.00300 0.02866 0.000001000.00000 85 D39 -0.17079 -0.12321 0.000001000.00000 86 D40 -0.05827 -0.05979 0.000001000.00000 87 D41 0.00634 0.02032 0.000001000.00000 88 D42 -0.16744 -0.13155 0.000001000.00000 RFO step: Lambda0=7.578506193D-05 Lambda=-3.87551927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03798441 RMS(Int)= 0.00140253 Iteration 2 RMS(Cart)= 0.00187377 RMS(Int)= 0.00052590 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00052590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R2 4.12095 -0.00025 0.00000 -0.11276 -0.11273 4.00822 R3 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 R4 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R5 2.59703 -0.00108 0.00000 0.01134 0.01133 2.60836 R6 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R7 4.17255 0.00450 0.00000 -0.15001 -0.15005 4.02250 R8 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R9 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R10 2.59703 -0.00108 0.00000 0.01134 0.01133 2.60836 R11 2.02914 -0.00024 0.00000 -0.00133 -0.00133 2.02781 R12 2.02704 0.00018 0.00000 0.00125 0.00125 2.02830 R13 2.60977 0.00137 0.00000 0.00506 0.00507 2.61484 R14 2.03604 -0.00134 0.00000 -0.00013 -0.00013 2.03592 R15 2.02950 -0.00017 0.00000 -0.00013 -0.00013 2.02937 R16 2.02717 0.00018 0.00000 0.00181 0.00181 2.02898 A1 1.75932 0.00169 0.00000 0.04031 0.03974 1.79906 A2 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A3 2.08112 -0.00036 0.00000 -0.00919 -0.00996 2.07116 A4 1.72180 0.00187 0.00000 0.03119 0.03136 1.75316 A5 1.60391 -0.00079 0.00000 0.00342 0.00377 1.60767 A6 2.01959 -0.00026 0.00000 -0.01522 -0.01600 2.00359 A7 2.11429 0.00228 0.00000 -0.00538 -0.00571 2.10858 A8 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A9 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05684 A10 1.75015 0.00094 0.00000 0.04731 0.04668 1.79683 A11 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A12 2.08856 -0.00048 0.00000 -0.01316 -0.01388 2.07468 A13 1.72570 0.00178 0.00000 0.02852 0.02869 1.75439 A14 1.57976 -0.00071 0.00000 -0.00216 -0.00167 1.57809 A15 2.01774 0.00004 0.00000 -0.00955 -0.01025 2.00749 A16 1.75015 0.00094 0.00000 0.04731 0.04668 1.79683 A17 1.57976 -0.00071 0.00000 -0.00216 -0.00167 1.57809 A18 1.72570 0.00178 0.00000 0.02852 0.02869 1.75439 A19 2.08856 -0.00048 0.00000 -0.01316 -0.01388 2.07468 A20 2.10752 -0.00037 0.00000 -0.00727 -0.00905 2.09847 A21 2.01774 0.00004 0.00000 -0.00955 -0.01025 2.00749 A22 2.11429 0.00228 0.00000 -0.00538 -0.00571 2.10858 A23 2.05717 -0.00137 0.00000 -0.00037 -0.00032 2.05684 A24 2.05301 -0.00118 0.00000 -0.00074 -0.00071 2.05230 A25 1.75932 0.00169 0.00000 0.04031 0.03974 1.79906 A26 1.60391 -0.00079 0.00000 0.00342 0.00377 1.60767 A27 1.72180 0.00187 0.00000 0.03119 0.03136 1.75316 A28 2.08112 -0.00036 0.00000 -0.00919 -0.00996 2.07116 A29 2.10137 -0.00060 0.00000 -0.00819 -0.00981 2.09156 A30 2.01959 -0.00026 0.00000 -0.01522 -0.01600 2.00359 D1 1.23718 -0.00330 0.00000 -0.08483 -0.08495 1.15223 D2 -1.53530 -0.00219 0.00000 -0.06517 -0.06518 -1.60047 D3 3.10167 -0.00011 0.00000 -0.02286 -0.02333 3.07834 D4 0.32919 0.00101 0.00000 -0.00321 -0.00356 0.32563 D5 -0.47956 -0.00327 0.00000 -0.11027 -0.11000 -0.58956 D6 3.03115 -0.00216 0.00000 -0.09062 -0.09023 2.94092 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09887 0.00030 0.00000 0.00260 0.00282 -2.09605 D9 2.15330 0.00050 0.00000 0.01395 0.01459 2.16789 D10 -2.15330 -0.00050 0.00000 -0.01395 -0.01459 -2.16789 D11 2.03102 -0.00020 0.00000 -0.01135 -0.01177 2.01925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09886 -0.00030 0.00000 -0.00260 -0.00282 2.09604 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.03102 0.00020 0.00000 0.01135 0.01177 -2.01925 D16 -1.23230 0.00368 0.00000 0.08099 0.08122 -1.15107 D17 -3.09766 0.00101 0.00000 0.01684 0.01732 -3.08034 D18 0.45250 0.00328 0.00000 0.10329 0.10298 0.55548 D19 1.53933 0.00260 0.00000 0.06121 0.06132 1.60065 D20 -0.32603 -0.00007 0.00000 -0.00294 -0.00259 -0.32862 D21 -3.05906 0.00221 0.00000 0.08351 0.08307 -2.97599 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09977 -0.00054 0.00000 -0.00842 -0.00870 2.09107 D24 -2.15828 -0.00047 0.00000 -0.01604 -0.01683 -2.17511 D25 2.15828 0.00047 0.00000 0.01605 0.01683 2.17511 D26 -2.02514 -0.00007 0.00000 0.00763 0.00814 -2.01700 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09977 0.00054 0.00000 0.00842 0.00870 -2.09108 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02513 0.00007 0.00000 -0.00763 -0.00814 2.01700 D31 1.23230 -0.00368 0.00000 -0.08099 -0.08122 1.15108 D32 -1.53933 -0.00260 0.00000 -0.06121 -0.06132 -1.60065 D33 -0.45249 -0.00328 0.00000 -0.10329 -0.10298 -0.55547 D34 3.05906 -0.00221 0.00000 -0.08351 -0.08307 2.97599 D35 3.09766 -0.00101 0.00000 -0.01684 -0.01732 3.08034 D36 0.32603 0.00007 0.00000 0.00294 0.00258 0.32862 D37 -1.23718 0.00330 0.00000 0.08483 0.08495 -1.15223 D38 0.47956 0.00327 0.00000 0.11027 0.11000 0.58956 D39 -3.10167 0.00011 0.00000 0.02286 0.02333 -3.07834 D40 1.53530 0.00219 0.00000 0.06517 0.06518 1.60047 D41 -3.03115 0.00216 0.00000 0.09062 0.09023 -2.94092 D42 -0.32919 -0.00101 0.00000 0.00321 0.00356 -0.32563 Item Value Threshold Converged? Maximum Force 0.004504 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.171320 0.001800 NO RMS Displacement 0.037861 0.001200 NO Predicted change in Energy=-2.216980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881631 -2.112533 -1.596069 2 6 0 0.589677 -0.783892 -1.849319 3 6 0 0.679201 0.162808 -0.848856 4 6 0 -0.861523 -0.420463 0.499097 5 6 0 -1.398854 -1.536687 -0.109591 6 6 0 -0.653624 -2.693733 -0.252903 7 1 0 0.750865 -2.845134 -2.370022 8 1 0 -0.039817 -0.563886 -2.695511 9 1 0 -2.231740 -1.393678 -0.777839 10 1 0 0.056570 -2.947146 0.511727 11 1 0 -1.066265 -3.533042 -0.780251 12 1 0 1.649141 -2.344247 -0.881583 13 1 0 0.396759 1.180358 -1.040830 14 1 0 1.413843 0.033527 -0.077452 15 1 0 -0.138211 -0.554035 1.280413 16 1 0 -1.427635 0.489698 0.555302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383713 0.000000 3 C 2.403431 1.380283 0.000000 4 C 3.208023 2.784442 2.128618 0.000000 5 C 2.782415 2.747292 2.784441 1.380283 0.000000 6 C 2.121061 2.782415 3.208023 2.403432 1.383713 7 H 1.073689 2.132096 3.371469 4.087869 3.382732 8 H 2.110959 1.077361 2.110736 3.301710 3.079011 9 H 3.298383 3.079009 3.301707 2.110736 1.077361 10 H 2.412490 3.246292 3.451184 2.688342 2.119832 11 H 2.545134 3.382732 4.087869 3.371469 2.132096 12 H 1.073896 2.119832 2.688342 3.451183 3.246291 13 H 3.374392 2.132873 1.073328 2.552896 3.387295 14 H 2.682353 2.118239 1.073069 2.390775 3.221470 15 H 3.426827 3.221471 2.390777 1.073069 2.118239 16 H 4.090564 3.387296 2.552895 1.073328 2.132873 6 7 8 9 10 6 C 0.000000 7 H 2.545133 0.000000 8 H 3.298384 2.436230 0.000000 9 H 2.110959 3.679362 3.028291 0.000000 10 H 1.073896 2.965962 3.996948 3.051655 0.000000 11 H 1.073689 2.510488 3.679362 2.436230 1.809209 12 H 2.412490 1.809209 3.051655 3.996947 2.200247 13 H 4.090564 4.254025 2.443554 3.688337 4.422946 14 H 3.426828 3.739266 3.053566 3.977151 3.327722 15 H 2.682353 4.400599 3.977153 3.053566 2.521071 16 H 3.374392 4.942114 3.688341 2.443553 3.743883 11 12 13 14 15 11 H 0.000000 12 H 2.965963 0.000000 13 H 4.942113 3.743883 0.000000 14 H 4.400599 2.521071 1.810463 0.000000 15 H 3.739266 3.327720 2.946605 2.144271 0.000000 16 H 4.254025 4.422944 2.520528 2.946602 1.810463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060530 1.201920 0.182564 2 6 0 -1.373646 -0.001146 -0.425096 3 6 0 -1.064309 -1.201509 0.182046 4 6 0 1.064309 -1.201508 0.182047 5 6 0 1.373645 -0.001146 -0.425097 6 6 0 1.060530 1.201920 0.182563 7 1 0 -1.255244 2.125499 -0.329194 8 1 0 -1.514147 0.001081 -1.493254 9 1 0 1.514144 0.001080 -1.493255 10 1 0 1.100124 1.263632 1.253953 11 1 0 1.255244 2.125499 -0.329197 12 1 0 -1.100123 1.263631 1.253954 13 1 0 -1.260264 -2.128517 -0.322225 14 1 0 -1.072135 -1.257285 1.253636 15 1 0 1.072136 -1.257284 1.253637 16 1 0 1.260265 -2.128518 -0.322224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469794 3.8169059 2.4159920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6672961269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602331541 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002743798 -0.000775835 -0.000093167 2 6 0.003060952 0.001127966 0.001253677 3 6 -0.000463774 -0.000097275 -0.003295273 4 6 -0.002960110 -0.001042317 -0.001111413 5 6 0.000555417 0.000179439 0.003445766 6 6 0.000353588 0.000396783 -0.002803009 7 1 0.000501925 0.000203101 -0.000458693 8 1 0.001827591 0.000510261 0.000085721 9 1 -0.000211253 -0.000261594 0.001869438 10 1 -0.000433749 -0.000537853 0.000649115 11 1 -0.000525041 -0.000185671 0.000439774 12 1 0.000829117 -0.000059776 -0.000455748 13 1 0.000132183 0.000179568 -0.000484037 14 1 0.002123619 0.000906206 -0.001161128 15 1 -0.001525409 -0.000475193 0.002031329 16 1 -0.000521262 -0.000067808 0.000087650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445766 RMS 0.001344894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005708219 RMS 0.000973682 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23131 0.00588 0.01416 0.01661 0.02002 Eigenvalues --- 0.02377 0.04093 0.04940 0.05234 0.06210 Eigenvalues --- 0.06247 0.06401 0.06476 0.06573 0.06910 Eigenvalues --- 0.07881 0.08178 0.08230 0.08265 0.08661 Eigenvalues --- 0.09647 0.09852 0.14858 0.14858 0.15837 Eigenvalues --- 0.16049 0.19133 0.31232 0.34426 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34446 Eigenvalues --- 0.34467 0.34598 0.38455 0.38816 0.40625 Eigenvalues --- 0.41536 0.508841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 R13 1 0.58108 -0.56912 0.16806 0.16806 -0.16756 R1 D35 D17 D36 D20 1 -0.16756 0.14559 -0.14558 0.13935 -0.13935 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05340 -0.16756 -0.00329 -0.23131 2 R2 -0.58134 0.58108 0.00000 0.00588 3 R3 0.00414 0.00495 0.00000 0.01416 4 R4 0.00305 0.00475 -0.00183 0.01661 5 R5 -0.05325 0.16806 0.00000 0.02002 6 R6 0.00003 -0.02214 0.00062 0.02377 7 R7 0.58278 -0.56912 0.00000 0.04093 8 R8 -0.00405 0.00596 0.00072 0.04940 9 R9 -0.00297 0.00230 0.00000 0.05234 10 R10 -0.05325 0.16806 -0.00144 0.06210 11 R11 -0.00297 0.00230 0.00000 0.06247 12 R12 -0.00405 0.00596 0.00000 0.06401 13 R13 0.05340 -0.16756 -0.00111 0.06476 14 R14 0.00003 -0.02214 0.00000 0.06573 15 R15 0.00305 0.00475 0.00230 0.06910 16 R16 0.00414 0.00495 0.00000 0.07881 17 A1 0.10925 -0.11322 0.00049 0.08178 18 A2 -0.04327 0.03495 0.00105 0.08230 19 A3 -0.01494 0.02542 0.00000 0.08265 20 A4 0.04229 -0.01038 0.00000 0.08661 21 A5 0.00172 -0.01705 0.00169 0.09647 22 A6 -0.02105 0.01244 0.00047 0.09852 23 A7 0.00001 0.04437 0.00000 0.14858 24 A8 -0.00707 -0.02762 -0.00007 0.14858 25 A9 0.00719 -0.01227 0.00000 0.15837 26 A10 -0.11006 0.08306 -0.00107 0.16049 27 A11 0.04261 -0.02972 0.00000 0.19133 28 A12 0.01201 -0.01979 0.00286 0.31232 29 A13 -0.04127 0.03367 0.00071 0.34426 30 A14 -0.00085 0.00181 0.00000 0.34437 31 A15 0.01942 -0.00819 0.00000 0.34437 32 A16 -0.11006 0.08305 0.00026 0.34439 33 A17 -0.00085 0.00181 0.00000 0.34441 34 A18 -0.04128 0.03367 0.00000 0.34441 35 A19 0.01201 -0.01979 0.00050 0.34446 36 A20 0.04261 -0.02972 0.00028 0.34467 37 A21 0.01942 -0.00819 0.00000 0.34598 38 A22 0.00001 0.04437 0.00000 0.38455 39 A23 0.00719 -0.01227 0.00308 0.38816 40 A24 -0.00707 -0.02762 0.00000 0.40625 41 A25 0.10926 -0.11323 0.00160 0.41536 42 A26 0.00171 -0.01705 -0.00575 0.50884 43 A27 0.04228 -0.01038 0.000001000.00000 44 A28 -0.01494 0.02542 0.000001000.00000 45 A29 -0.04327 0.03495 0.000001000.00000 46 A30 -0.02105 0.01244 0.000001000.00000 47 D1 0.05772 -0.04335 0.000001000.00000 48 D2 0.05579 -0.05282 0.000001000.00000 49 D3 0.16654 -0.11916 0.000001000.00000 50 D4 0.16461 -0.12864 0.000001000.00000 51 D5 -0.00439 0.03587 0.000001000.00000 52 D6 -0.00632 0.02639 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00430 -0.00146 0.000001000.00000 55 D9 0.01141 -0.00908 0.000001000.00000 56 D10 -0.01141 0.00908 0.000001000.00000 57 D11 -0.01571 0.00762 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00430 0.00146 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01571 -0.00762 0.000001000.00000 62 D16 0.05606 -0.05854 0.000001000.00000 63 D17 0.16573 -0.14558 0.000001000.00000 64 D18 -0.00596 -0.01365 0.000001000.00000 65 D19 0.05491 -0.05230 0.000001000.00000 66 D20 0.16459 -0.13935 0.000001000.00000 67 D21 -0.00710 -0.00742 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00322 -0.00836 0.000001000.00000 70 D24 0.01245 -0.01309 0.000001000.00000 71 D25 -0.01245 0.01309 0.000001000.00000 72 D26 -0.01567 0.00473 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00322 0.00836 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01567 -0.00473 0.000001000.00000 77 D31 -0.05607 0.05854 0.000001000.00000 78 D32 -0.05492 0.05231 0.000001000.00000 79 D33 0.00595 0.01366 0.000001000.00000 80 D34 0.00710 0.00742 0.000001000.00000 81 D35 -0.16574 0.14559 0.000001000.00000 82 D36 -0.16459 0.13935 0.000001000.00000 83 D37 -0.05771 0.04334 0.000001000.00000 84 D38 0.00440 -0.03587 0.000001000.00000 85 D39 -0.16653 0.11916 0.000001000.00000 86 D40 -0.05578 0.05282 0.000001000.00000 87 D41 0.00632 -0.02639 0.000001000.00000 88 D42 -0.16460 0.12864 0.000001000.00000 RFO step: Lambda0=4.682438506D-05 Lambda=-5.28846273D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01042260 RMS(Int)= 0.00014890 Iteration 2 RMS(Cart)= 0.00012355 RMS(Int)= 0.00009996 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00048 0.00000 -0.00082 -0.00081 2.61403 R2 4.00822 0.00157 0.00000 0.00033 0.00034 4.00857 R3 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 R4 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R5 2.60836 -0.00151 0.00000 0.00416 0.00415 2.61251 R6 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R7 4.02250 0.00571 0.00000 -0.02017 -0.02018 4.00232 R8 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R9 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R10 2.60836 -0.00151 0.00000 0.00416 0.00415 2.61251 R11 2.02781 0.00051 0.00000 0.00185 0.00185 2.02966 R12 2.02830 0.00022 0.00000 0.00105 0.00105 2.02934 R13 2.61484 0.00048 0.00000 -0.00082 -0.00081 2.61403 R14 2.03592 -0.00103 0.00000 -0.00068 -0.00068 2.03524 R15 2.02937 0.00030 0.00000 0.00138 0.00138 2.03075 R16 2.02898 0.00013 0.00000 0.00082 0.00082 2.02980 A1 1.79906 0.00038 0.00000 0.00541 0.00538 1.80444 A2 2.09156 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A3 2.07116 -0.00006 0.00000 -0.00092 -0.00098 2.07018 A4 1.75316 0.00070 0.00000 0.00487 0.00490 1.75805 A5 1.60767 -0.00007 0.00000 0.00753 0.00753 1.61520 A6 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99940 A7 2.10858 0.00183 0.00000 0.00110 0.00107 2.10965 A8 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A9 2.05684 -0.00110 0.00000 -0.00195 -0.00194 2.05490 A10 1.79683 -0.00026 0.00000 0.00901 0.00898 1.80581 A11 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A12 2.07468 -0.00033 0.00000 -0.00591 -0.00629 2.06839 A13 1.75439 0.00101 0.00000 0.01055 0.01064 1.76503 A14 1.57809 0.00089 0.00000 0.02412 0.02415 1.60224 A15 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A16 1.79683 -0.00026 0.00000 0.00902 0.00898 1.80581 A17 1.57809 0.00089 0.00000 0.02412 0.02415 1.60224 A18 1.75439 0.00101 0.00000 0.01055 0.01064 1.76503 A19 2.07468 -0.00033 0.00000 -0.00591 -0.00629 2.06839 A20 2.09847 -0.00031 0.00000 -0.00774 -0.00797 2.09050 A21 2.00749 -0.00011 0.00000 -0.00684 -0.00725 2.00024 A22 2.10858 0.00183 0.00000 0.00110 0.00107 2.10965 A23 2.05684 -0.00110 0.00000 -0.00195 -0.00194 2.05490 A24 2.05230 -0.00078 0.00000 -0.00013 -0.00012 2.05218 A25 1.79906 0.00038 0.00000 0.00541 0.00538 1.80444 A26 1.60767 -0.00007 0.00000 0.00753 0.00753 1.61520 A27 1.75316 0.00070 0.00000 0.00487 0.00490 1.75805 A28 2.07116 -0.00006 0.00000 -0.00092 -0.00098 2.07018 A29 2.09156 -0.00038 0.00000 -0.00392 -0.00396 2.08759 A30 2.00359 -0.00007 0.00000 -0.00413 -0.00419 1.99940 D1 1.15223 -0.00091 0.00000 -0.01616 -0.01617 1.13606 D2 -1.60047 -0.00049 0.00000 -0.01291 -0.01291 -1.61338 D3 3.07834 0.00006 0.00000 -0.00814 -0.00817 3.07016 D4 0.32563 0.00047 0.00000 -0.00490 -0.00491 0.32072 D5 -0.58956 -0.00103 0.00000 -0.02801 -0.02800 -0.61756 D6 2.94092 -0.00061 0.00000 -0.02476 -0.02474 2.91618 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09605 0.00002 0.00000 -0.00218 -0.00219 -2.09824 D9 2.16789 0.00002 0.00000 -0.00025 -0.00026 2.16763 D10 -2.16789 -0.00002 0.00000 0.00026 0.00026 -2.16763 D11 2.01925 0.00000 0.00000 -0.00193 -0.00193 2.01732 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09604 -0.00002 0.00000 0.00218 0.00219 2.09824 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01925 0.00000 0.00000 0.00193 0.00193 -2.01732 D16 -1.15107 0.00124 0.00000 0.01428 0.01431 -1.13677 D17 -3.08034 0.00031 0.00000 -0.00167 -0.00156 -3.08190 D18 0.55548 0.00203 0.00000 0.04628 0.04618 0.60166 D19 1.60065 0.00089 0.00000 0.01142 0.01144 1.61209 D20 -0.32862 -0.00004 0.00000 -0.00453 -0.00443 -0.33305 D21 -2.97599 0.00169 0.00000 0.04342 0.04331 -2.93267 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09107 -0.00014 0.00000 0.00163 0.00168 2.09276 D24 -2.17511 0.00003 0.00000 0.00072 0.00079 -2.17432 D25 2.17511 -0.00003 0.00000 -0.00071 -0.00079 2.17432 D26 -2.01700 -0.00017 0.00000 0.00092 0.00089 -2.01611 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09108 0.00014 0.00000 -0.00163 -0.00168 -2.09276 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01700 0.00017 0.00000 -0.00091 -0.00089 2.01611 D31 1.15108 -0.00124 0.00000 -0.01428 -0.01431 1.13677 D32 -1.60065 -0.00089 0.00000 -0.01142 -0.01144 -1.61209 D33 -0.55547 -0.00203 0.00000 -0.04628 -0.04618 -0.60166 D34 2.97599 -0.00169 0.00000 -0.04342 -0.04331 2.93267 D35 3.08034 -0.00031 0.00000 0.00167 0.00156 3.08190 D36 0.32862 0.00004 0.00000 0.00453 0.00443 0.33305 D37 -1.15223 0.00091 0.00000 0.01616 0.01617 -1.13606 D38 0.58956 0.00103 0.00000 0.02801 0.02800 0.61756 D39 -3.07834 -0.00006 0.00000 0.00814 0.00817 -3.07016 D40 1.60047 0.00049 0.00000 0.01291 0.01291 1.61338 D41 -2.94092 0.00061 0.00000 0.02476 0.02474 -2.91618 D42 -0.32563 -0.00047 0.00000 0.00490 0.00491 -0.32072 Item Value Threshold Converged? Maximum Force 0.005708 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.038727 0.001800 NO RMS Displacement 0.010445 0.001200 NO Predicted change in Energy=-2.436256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881180 -2.113180 -1.597010 2 6 0 0.598136 -0.783157 -1.850772 3 6 0 0.674774 0.162782 -0.845496 4 6 0 -0.858222 -0.417563 0.495694 5 6 0 -1.400882 -1.539923 -0.101868 6 6 0 -0.654208 -2.694431 -0.253728 7 1 0 0.751625 -2.841341 -2.375945 8 1 0 -0.019324 -0.558760 -2.704189 9 1 0 -2.242708 -1.400464 -0.758991 10 1 0 0.050671 -2.956144 0.514045 11 1 0 -1.073234 -3.532176 -0.779410 12 1 0 1.655118 -2.348750 -0.889655 13 1 0 0.398262 1.180395 -1.048541 14 1 0 1.427745 0.046508 -0.088468 15 1 0 -0.154125 -0.552339 1.295482 16 1 0 -1.434791 0.486457 0.555164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383283 0.000000 3 C 2.405698 1.382481 0.000000 4 C 3.206251 2.785774 2.117939 0.000000 5 C 2.787809 2.761781 2.785773 1.382481 0.000000 6 C 2.121243 2.787810 3.206251 2.405698 1.383283 7 H 1.074124 2.129669 3.372378 4.088106 3.390929 8 H 2.110207 1.077001 2.111192 3.311032 3.105391 9 H 3.311935 3.105390 3.311030 2.111192 1.077001 10 H 2.420100 3.257906 3.459126 2.696445 2.119443 11 H 2.549853 3.390929 4.088106 3.372378 2.129669 12 H 1.074627 2.119443 2.696445 3.459126 3.257905 13 H 3.373672 2.130506 1.073882 2.552818 3.396062 14 H 2.690481 2.117147 1.074048 2.404631 3.243159 15 H 3.445952 3.243160 2.404632 1.074048 2.117147 16 H 4.093127 3.396063 2.552818 1.073882 2.130506 6 7 8 9 10 6 C 0.000000 7 H 2.549853 0.000000 8 H 3.311936 2.431519 0.000000 9 H 2.110207 3.695497 3.071758 0.000000 10 H 1.074627 2.975996 4.013649 3.049647 0.000000 11 H 1.074124 2.521167 3.695498 2.431519 1.807761 12 H 2.420100 1.807761 3.049647 4.013647 2.216653 13 H 4.093127 4.249850 2.437253 3.703970 4.435476 14 H 3.445952 3.745579 3.049976 4.001944 3.357868 15 H 2.690481 4.420326 4.001946 3.049976 2.535914 16 H 3.373672 4.944295 3.703972 2.437253 3.749639 11 12 13 14 15 11 H 0.000000 12 H 2.975996 0.000000 13 H 4.944295 3.749639 0.000000 14 H 4.420326 2.535914 1.807561 0.000000 15 H 3.745579 3.357867 2.966807 2.185463 0.000000 16 H 4.249850 4.435475 2.532490 2.966805 1.807561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060622 1.202770 0.181217 2 6 0 -1.380891 -0.000587 -0.421139 3 6 0 -1.058969 -1.202927 0.180524 4 6 0 1.058970 -1.202927 0.180524 5 6 0 1.380890 -0.000587 -0.421139 6 6 0 1.060621 1.202770 0.181216 7 1 0 -1.260584 2.123889 -0.333853 8 1 0 -1.535880 0.000939 -1.486928 9 1 0 1.535878 0.000939 -1.486929 10 1 0 1.108327 1.270728 1.252631 11 1 0 1.260583 2.123889 -0.333854 12 1 0 -1.108326 1.270727 1.252631 13 1 0 -1.266245 -2.125953 -0.327690 14 1 0 -1.092730 -1.265139 1.252236 15 1 0 1.092732 -1.265139 1.252236 16 1 0 1.266245 -2.125953 -0.327690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458443 3.8058253 2.4079304 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4529950735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000000 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602613833 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096829 0.000521140 -0.001965377 2 6 0.001218404 -0.000753706 0.001300418 3 6 0.000613875 0.000774737 -0.002063001 4 6 -0.002227867 -0.000301028 0.000423100 5 6 0.001432773 -0.000672587 0.001112868 6 6 -0.002013036 -0.000277533 -0.000119509 7 1 0.000159081 0.000118871 -0.000128694 8 1 0.000911284 0.000229502 0.000216042 9 1 0.000063409 -0.000091487 0.000957818 10 1 0.000502861 0.000191382 -0.000477095 11 1 -0.000172721 -0.000006740 0.000161585 12 1 -0.000537329 -0.000202396 0.000432949 13 1 -0.000288857 0.000035651 -0.000104888 14 1 0.000401896 0.000251065 0.000059634 15 1 -0.000064124 0.000074647 0.000467342 16 1 -0.000096477 0.000108482 -0.000273192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227867 RMS 0.000789174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209472 RMS 0.000537334 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23072 0.00587 0.01400 0.01433 0.02002 Eigenvalues --- 0.02405 0.04141 0.04848 0.05296 0.06145 Eigenvalues --- 0.06224 0.06452 0.06504 0.06627 0.07146 Eigenvalues --- 0.07875 0.08176 0.08253 0.08301 0.08633 Eigenvalues --- 0.09733 0.09948 0.14846 0.14849 0.15940 Eigenvalues --- 0.16078 0.19189 0.31015 0.34419 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34468 0.34598 0.38466 0.38624 0.40650 Eigenvalues --- 0.41530 0.504361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58553 -0.56517 -0.16792 -0.16791 0.16771 R5 D35 D17 D36 D20 1 0.16771 0.14398 -0.14397 0.13769 -0.13769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 -0.16791 -0.00037 -0.23072 2 R2 -0.58338 0.58553 0.00000 0.00587 3 R3 0.00405 0.00488 0.00000 0.01400 4 R4 0.00296 0.00462 0.00082 0.01433 5 R5 -0.05330 0.16771 0.00000 0.02002 6 R6 -0.00004 -0.02261 -0.00013 0.02405 7 R7 0.58160 -0.56517 0.00000 0.04141 8 R8 -0.00415 0.00605 0.00076 0.04848 9 R9 -0.00306 0.00256 0.00000 0.05296 10 R10 -0.05330 0.16771 -0.00013 0.06145 11 R11 -0.00306 0.00256 0.00000 0.06224 12 R12 -0.00415 0.00605 0.00000 0.06452 13 R13 0.05312 -0.16792 -0.00032 0.06504 14 R14 -0.00004 -0.02261 0.00000 0.06627 15 R15 0.00296 0.00462 0.00035 0.07146 16 R16 0.00405 0.00488 0.00000 0.07875 17 A1 0.11029 -0.11403 -0.00014 0.08176 18 A2 -0.04445 0.03629 0.00000 0.08253 19 A3 -0.01608 0.02702 -0.00058 0.08301 20 A4 0.04266 -0.01092 0.00000 0.08633 21 A5 0.00058 -0.01882 0.00007 0.09733 22 A6 -0.02182 0.01380 -0.00032 0.09948 23 A7 -0.00018 0.04594 -0.00004 0.14846 24 A8 -0.00693 -0.02840 0.00000 0.14849 25 A9 0.00692 -0.01292 0.00000 0.15940 26 A10 -0.10915 0.08165 -0.00021 0.16078 27 A11 0.04498 -0.03089 0.00000 0.19189 28 A12 0.01521 -0.02123 0.00226 0.31015 29 A13 -0.04239 0.03382 0.00044 0.34419 30 A14 -0.00189 -0.00023 0.00000 0.34437 31 A15 0.02147 -0.00933 0.00000 0.34437 32 A16 -0.10915 0.08164 -0.00014 0.34438 33 A17 -0.00190 -0.00022 0.00000 0.34441 34 A18 -0.04239 0.03382 0.00000 0.34441 35 A19 0.01521 -0.02123 -0.00001 0.34445 36 A20 0.04498 -0.03089 -0.00013 0.34468 37 A21 0.02147 -0.00933 0.00000 0.34598 38 A22 -0.00019 0.04595 0.00000 0.38466 39 A23 0.00692 -0.01292 -0.00228 0.38624 40 A24 -0.00693 -0.02840 0.00000 0.40650 41 A25 0.11029 -0.11403 0.00001 0.41530 42 A26 0.00058 -0.01881 -0.00357 0.50436 43 A27 0.04266 -0.01092 0.000001000.00000 44 A28 -0.01608 0.02702 0.000001000.00000 45 A29 -0.04445 0.03629 0.000001000.00000 46 A30 -0.02182 0.01380 0.000001000.00000 47 D1 0.05538 -0.04189 0.000001000.00000 48 D2 0.05443 -0.05149 0.000001000.00000 49 D3 0.16451 -0.11803 0.000001000.00000 50 D4 0.16356 -0.12763 0.000001000.00000 51 D5 -0.00583 0.03950 0.000001000.00000 52 D6 -0.00678 0.02990 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00432 -0.00090 0.000001000.00000 55 D9 0.01199 -0.00920 0.000001000.00000 56 D10 -0.01199 0.00920 0.000001000.00000 57 D11 -0.01631 0.00829 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00432 0.00090 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01631 -0.00829 0.000001000.00000 62 D16 0.05753 -0.05876 0.000001000.00000 63 D17 0.16616 -0.14397 0.000001000.00000 64 D18 -0.00417 -0.01784 0.000001000.00000 65 D19 0.05548 -0.05247 0.000001000.00000 66 D20 0.16411 -0.13769 0.000001000.00000 67 D21 -0.00622 -0.01156 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00368 -0.00800 0.000001000.00000 70 D24 0.01248 -0.01328 0.000001000.00000 71 D25 -0.01248 0.01328 0.000001000.00000 72 D26 -0.01616 0.00529 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00368 0.00800 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01616 -0.00528 0.000001000.00000 77 D31 -0.05754 0.05876 0.000001000.00000 78 D32 -0.05549 0.05248 0.000001000.00000 79 D33 0.00417 0.01785 0.000001000.00000 80 D34 0.00622 0.01156 0.000001000.00000 81 D35 -0.16616 0.14398 0.000001000.00000 82 D36 -0.16411 0.13769 0.000001000.00000 83 D37 -0.05537 0.04189 0.000001000.00000 84 D38 0.00584 -0.03951 0.000001000.00000 85 D39 -0.16451 0.11802 0.000001000.00000 86 D40 -0.05442 0.05149 0.000001000.00000 87 D41 0.00679 -0.02990 0.000001000.00000 88 D42 -0.16356 0.12762 0.000001000.00000 RFO step: Lambda0=5.776842976D-07 Lambda=-1.23502169D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748517 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00004361 RMS(Int)= 0.00001283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00047 0.00000 -0.00053 -0.00052 2.61350 R2 4.00857 0.00135 0.00000 -0.00464 -0.00464 4.00393 R3 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 R4 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R5 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R6 2.03524 -0.00065 0.00000 -0.00061 -0.00061 2.03462 R7 4.00232 0.00221 0.00000 -0.01208 -0.01208 3.99024 R8 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R9 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R10 2.61251 -0.00025 0.00000 0.00221 0.00221 2.61472 R11 2.02966 0.00030 0.00000 0.00137 0.00137 2.03103 R12 2.02934 0.00013 0.00000 0.00068 0.00068 2.03002 R13 2.61403 -0.00047 0.00000 -0.00053 -0.00052 2.61350 R14 2.03524 -0.00065 0.00000 -0.00061 -0.00061 2.03462 R15 2.03075 -0.00006 0.00000 0.00000 0.00000 2.03075 R16 2.02980 -0.00001 0.00000 0.00018 0.00018 2.02998 A1 1.80444 0.00006 0.00000 0.00332 0.00328 1.80773 A2 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A3 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 A4 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A5 1.61520 -0.00086 0.00000 -0.00900 -0.00898 1.60622 A6 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 A7 2.10965 0.00165 0.00000 0.00512 0.00510 2.11475 A8 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A9 2.05490 -0.00091 0.00000 -0.00354 -0.00353 2.05137 A10 1.80581 -0.00013 0.00000 0.00453 0.00450 1.81031 A11 2.09050 -0.00013 0.00000 -0.00415 -0.00416 2.08634 A12 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 A13 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A14 1.60224 -0.00027 0.00000 0.00524 0.00524 1.60747 A15 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A16 1.80581 -0.00013 0.00000 0.00453 0.00450 1.81031 A17 1.60224 -0.00027 0.00000 0.00524 0.00524 1.60747 A18 1.76503 0.00045 0.00000 0.00115 0.00118 1.76621 A19 2.06839 0.00012 0.00000 0.00108 0.00105 2.06944 A20 2.09050 -0.00013 0.00000 -0.00415 -0.00416 2.08634 A21 2.00024 0.00000 0.00000 -0.00249 -0.00251 1.99773 A22 2.10965 0.00165 0.00000 0.00512 0.00510 2.11475 A23 2.05490 -0.00091 0.00000 -0.00354 -0.00353 2.05137 A24 2.05218 -0.00074 0.00000 -0.00115 -0.00114 2.05104 A25 1.80444 0.00006 0.00000 0.00332 0.00328 1.80773 A26 1.61520 -0.00086 0.00000 -0.00900 -0.00898 1.60622 A27 1.75805 0.00052 0.00000 0.00396 0.00397 1.76202 A28 2.07018 0.00021 0.00000 0.00108 0.00109 2.07127 A29 2.08759 -0.00014 0.00000 -0.00020 -0.00021 2.08738 A30 1.99940 0.00006 0.00000 -0.00024 -0.00023 1.99916 D1 1.13606 -0.00077 0.00000 -0.01114 -0.01115 1.12491 D2 -1.61338 -0.00057 0.00000 -0.01153 -0.01153 -1.62491 D3 3.07016 -0.00014 0.00000 -0.00400 -0.00401 3.06615 D4 0.32072 0.00006 0.00000 -0.00439 -0.00440 0.31632 D5 -0.61756 0.00014 0.00000 -0.00280 -0.00280 -0.62036 D6 2.91618 0.00034 0.00000 -0.00319 -0.00318 2.91300 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09824 0.00003 0.00000 0.00095 0.00095 -2.09728 D9 2.16763 0.00009 0.00000 0.00272 0.00273 2.17037 D10 -2.16763 -0.00009 0.00000 -0.00272 -0.00273 -2.17036 D11 2.01732 -0.00006 0.00000 -0.00177 -0.00178 2.01554 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09824 -0.00003 0.00000 -0.00095 -0.00095 2.09729 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01732 0.00006 0.00000 0.00177 0.00178 -2.01554 D16 -1.13677 0.00087 0.00000 0.01052 0.01054 -1.12623 D17 -3.08190 0.00047 0.00000 0.00788 0.00790 -3.07400 D18 0.60166 0.00051 0.00000 0.01979 0.01979 0.62144 D19 1.61209 0.00071 0.00000 0.01144 0.01144 1.62353 D20 -0.33305 0.00031 0.00000 0.00879 0.00880 -0.32425 D21 -2.93267 0.00035 0.00000 0.02070 0.02069 -2.91199 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09276 0.00002 0.00000 0.00346 0.00346 2.09622 D24 -2.17432 0.00001 0.00000 0.00227 0.00227 -2.17205 D25 2.17432 -0.00001 0.00000 -0.00227 -0.00227 2.17205 D26 -2.01611 0.00001 0.00000 0.00119 0.00119 -2.01492 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09276 -0.00002 0.00000 -0.00346 -0.00346 -2.09622 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01611 -0.00001 0.00000 -0.00119 -0.00119 2.01492 D31 1.13677 -0.00087 0.00000 -0.01053 -0.01054 1.12623 D32 -1.61209 -0.00071 0.00000 -0.01144 -0.01144 -1.62353 D33 -0.60166 -0.00051 0.00000 -0.01979 -0.01979 -0.62144 D34 2.93267 -0.00035 0.00000 -0.02070 -0.02069 2.91199 D35 3.08190 -0.00047 0.00000 -0.00788 -0.00790 3.07400 D36 0.33305 -0.00031 0.00000 -0.00879 -0.00880 0.32425 D37 -1.13606 0.00077 0.00000 0.01114 0.01115 -1.12492 D38 0.61756 -0.00014 0.00000 0.00280 0.00280 0.62036 D39 -3.07016 0.00014 0.00000 0.00400 0.00401 -3.06615 D40 1.61338 0.00057 0.00000 0.01153 0.01153 1.62491 D41 -2.91618 -0.00034 0.00000 0.00319 0.00318 -2.91300 D42 -0.32072 -0.00006 0.00000 0.00439 0.00440 -0.31632 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.030063 0.001800 NO RMS Displacement 0.007490 0.001200 NO Predicted change in Energy=-6.183194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879263 -2.115700 -1.598354 2 6 0 0.604092 -0.783752 -1.849154 3 6 0 0.672482 0.163387 -0.842806 4 6 0 -0.855887 -0.415206 0.494335 5 6 0 -1.399448 -1.542231 -0.096294 6 6 0 -0.654348 -2.696278 -0.256625 7 1 0 0.751102 -2.840426 -2.380844 8 1 0 -0.003415 -0.554487 -2.707993 9 1 0 -2.248652 -1.404464 -0.743678 10 1 0 0.057970 -2.959945 0.503575 11 1 0 -1.078063 -3.532891 -0.780541 12 1 0 1.646679 -2.358509 -0.886358 13 1 0 0.393125 1.179383 -1.051875 14 1 0 1.428868 0.056371 -0.086787 15 1 0 -0.156551 -0.543819 1.300266 16 1 0 -1.437201 0.486479 0.549443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383006 0.000000 3 C 2.409948 1.383650 0.000000 4 C 3.206520 2.785553 2.111546 0.000000 5 C 2.788830 2.768028 2.785553 1.383650 0.000000 6 C 2.118790 2.788830 3.206520 2.409948 1.383006 7 H 1.074218 2.129369 3.375594 4.090325 3.395489 8 H 2.108982 1.076676 2.109763 3.316777 3.121780 9 H 3.319665 3.121780 3.316776 2.109763 1.076676 10 H 2.409435 3.251061 3.456237 2.703871 2.119864 11 H 2.551151 3.395489 4.090325 3.375594 2.129369 12 H 1.074626 2.119864 2.703871 3.456237 3.251061 13 H 3.375284 2.129334 1.074243 2.548236 3.396120 14 H 2.702738 2.119434 1.074773 2.404203 3.248844 15 H 3.456258 3.248845 2.404204 1.074773 2.119434 16 H 4.092721 3.396120 2.548236 1.074243 2.129334 6 7 8 9 10 6 C 0.000000 7 H 2.551151 0.000000 8 H 3.319666 2.429370 0.000000 9 H 2.108982 3.706861 3.101948 0.000000 10 H 1.074626 2.968937 4.012999 3.048879 0.000000 11 H 1.074218 2.527117 3.706863 2.429370 1.807703 12 H 2.409434 1.807703 3.048879 4.012999 2.194911 13 H 4.092721 4.248902 2.430283 3.708131 4.434613 14 H 3.456257 3.756793 3.048820 4.011196 3.365420 15 H 2.702738 4.432698 4.011197 3.048820 2.553116 16 H 3.375284 4.944041 3.708131 2.430283 3.757057 11 12 13 14 15 11 H 0.000000 12 H 2.968937 0.000000 13 H 4.944041 3.757057 0.000000 14 H 4.432697 2.553116 1.807018 0.000000 15 H 3.756794 3.365422 2.967176 2.190365 0.000000 16 H 4.248902 4.434613 2.528721 2.967176 1.807018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059395 1.204940 0.179396 2 6 0 -1.384014 -0.000086 -0.416623 3 6 0 -1.055773 -1.205005 0.179124 4 6 0 1.055774 -1.205004 0.179124 5 6 0 1.384014 -0.000084 -0.416623 6 6 0 1.059394 1.204941 0.179397 7 1 0 -1.263559 2.124390 -0.337203 8 1 0 -1.550974 0.000097 -1.480275 9 1 0 1.550973 0.000099 -1.480275 10 1 0 1.097455 1.277015 1.250927 11 1 0 1.263558 2.124391 -0.337202 12 1 0 -1.097456 1.277015 1.250927 13 1 0 -1.264360 -2.124512 -0.335652 14 1 0 -1.095182 -1.276100 1.250819 15 1 0 1.095184 -1.276100 1.250818 16 1 0 1.264361 -2.124511 -0.335653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390207 3.8091004 2.4036881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3876962762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000175 0.000000 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602692036 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001296973 0.001639985 -0.002184628 2 6 0.000683412 -0.001362399 0.000779996 3 6 0.000812113 0.000659954 -0.000991888 4 6 -0.001209902 -0.000105520 0.000777084 5 6 0.001222754 -0.001158219 0.000308117 6 6 -0.002715242 0.000121122 0.001325576 7 1 0.000069954 0.000170955 -0.000057933 8 1 0.000387371 0.000030026 0.000102708 9 1 0.000063714 -0.000092508 0.000385875 10 1 0.000198922 0.000179615 -0.000312704 11 1 -0.000124262 0.000097434 0.000111978 12 1 -0.000367422 -0.000034777 0.000182780 13 1 -0.000052359 -0.000080017 -0.000092692 14 1 -0.000167362 -0.000015729 -0.000067839 15 1 -0.000047932 0.000029482 -0.000172323 16 1 -0.000050733 -0.000079405 -0.000094106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715242 RMS 0.000779261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301526 RMS 0.000409599 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23345 0.00587 0.01392 0.01649 0.02000 Eigenvalues --- 0.02660 0.04134 0.04504 0.05295 0.06098 Eigenvalues --- 0.06223 0.06448 0.06604 0.06646 0.07200 Eigenvalues --- 0.07866 0.08198 0.08272 0.08325 0.08654 Eigenvalues --- 0.09778 0.09973 0.14863 0.14865 0.15994 Eigenvalues --- 0.16144 0.19254 0.30446 0.34422 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34470 0.34598 0.38234 0.38469 0.40675 Eigenvalues --- 0.41590 0.493711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58179 -0.57382 -0.17044 -0.17044 0.16919 R5 D35 D17 D4 D42 1 0.16919 0.13408 -0.13408 -0.13066 0.13066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 -0.17044 0.00114 -0.23345 2 R2 -0.58399 0.58179 0.00000 0.00587 3 R3 0.00403 0.00479 0.00000 0.01392 4 R4 0.00295 0.00423 -0.00054 0.01649 5 R5 -0.05323 0.16919 0.00000 0.02000 6 R6 -0.00005 -0.02287 -0.00007 0.02660 7 R7 0.58178 -0.57382 0.00000 0.04134 8 R8 -0.00416 0.00641 0.00061 0.04504 9 R9 -0.00307 0.00301 0.00000 0.05295 10 R10 -0.05323 0.16919 0.00020 0.06098 11 R11 -0.00307 0.00301 0.00000 0.06223 12 R12 -0.00416 0.00641 0.00000 0.06448 13 R13 0.05301 -0.17044 0.00023 0.06604 14 R14 -0.00005 -0.02287 0.00000 0.06646 15 R15 0.00295 0.00423 -0.00005 0.07200 16 R16 0.00403 0.00479 0.00000 0.07866 17 A1 0.11047 -0.10882 -0.00007 0.08198 18 A2 -0.04494 0.03524 0.00000 0.08272 19 A3 -0.01560 0.02716 -0.00024 0.08325 20 A4 0.04286 -0.00547 0.00000 0.08654 21 A5 0.00009 -0.02654 0.00051 0.09778 22 A6 -0.02159 0.01274 -0.00007 0.09973 23 A7 -0.00015 0.04969 0.00006 0.14863 24 A8 -0.00675 -0.02924 0.00000 0.14865 25 A9 0.00668 -0.01569 0.00000 0.15994 26 A10 -0.10912 0.08709 -0.00092 0.16144 27 A11 0.04552 -0.03572 0.00000 0.19254 28 A12 0.01609 -0.02144 0.00141 0.30446 29 A13 -0.04307 0.03625 -0.00013 0.34422 30 A14 -0.00149 0.00508 0.00000 0.34437 31 A15 0.02192 -0.01249 0.00000 0.34437 32 A16 -0.10911 0.08708 -0.00007 0.34439 33 A17 -0.00149 0.00508 0.00000 0.34441 34 A18 -0.04307 0.03625 0.00000 0.34441 35 A19 0.01609 -0.02144 -0.00016 0.34448 36 A20 0.04552 -0.03572 -0.00019 0.34470 37 A21 0.02192 -0.01249 0.00000 0.34598 38 A22 -0.00015 0.04970 -0.00104 0.38234 39 A23 0.00668 -0.01569 0.00000 0.38469 40 A24 -0.00675 -0.02924 0.00000 0.40675 41 A25 0.11048 -0.10882 -0.00091 0.41590 42 A26 0.00008 -0.02653 -0.00275 0.49371 43 A27 0.04286 -0.00547 0.000001000.00000 44 A28 -0.01560 0.02716 0.000001000.00000 45 A29 -0.04494 0.03524 0.000001000.00000 46 A30 -0.02159 0.01274 0.000001000.00000 47 D1 0.05453 -0.05489 0.000001000.00000 48 D2 0.05374 -0.06423 0.000001000.00000 49 D3 0.16406 -0.12132 0.000001000.00000 50 D4 0.16327 -0.13066 0.000001000.00000 51 D5 -0.00629 0.03247 0.000001000.00000 52 D6 -0.00709 0.02313 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 -0.00377 -0.00068 0.000001000.00000 55 D9 0.01275 -0.00690 0.000001000.00000 56 D10 -0.01275 0.00690 0.000001000.00000 57 D11 -0.01651 0.00623 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 0.00377 0.00068 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01651 -0.00623 0.000001000.00000 62 D16 0.05721 -0.04472 0.000001000.00000 63 D17 0.16586 -0.13408 0.000001000.00000 64 D18 -0.00412 0.00589 0.000001000.00000 65 D19 0.05512 -0.03829 0.000001000.00000 66 D20 0.16376 -0.12765 0.000001000.00000 67 D21 -0.00622 0.01232 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.00370 -0.00485 0.000001000.00000 70 D24 0.01267 -0.01160 0.000001000.00000 71 D25 -0.01267 0.01161 0.000001000.00000 72 D26 -0.01638 0.00675 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 0.00371 0.00485 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.01638 -0.00675 0.000001000.00000 77 D31 -0.05722 0.04473 0.000001000.00000 78 D32 -0.05512 0.03830 0.000001000.00000 79 D33 0.00411 -0.00589 0.000001000.00000 80 D34 0.00621 -0.01232 0.000001000.00000 81 D35 -0.16587 0.13408 0.000001000.00000 82 D36 -0.16377 0.12765 0.000001000.00000 83 D37 -0.05453 0.05489 0.000001000.00000 84 D38 0.00630 -0.03247 0.000001000.00000 85 D39 -0.16406 0.12131 0.000001000.00000 86 D40 -0.05373 0.06423 0.000001000.00000 87 D41 0.00709 -0.02313 0.000001000.00000 88 D42 -0.16326 0.13066 0.000001000.00000 RFO step: Lambda0=5.559644823D-06 Lambda=-6.30768568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444726 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61165 R2 4.00393 0.00230 0.00000 0.00831 0.00831 4.01225 R3 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 R4 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R5 2.61472 -0.00010 0.00000 -0.00016 -0.00016 2.61456 R6 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R7 3.99024 0.00138 0.00000 0.00965 0.00965 3.99989 R8 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R9 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R10 2.61472 -0.00010 0.00000 -0.00016 -0.00016 2.61456 R11 2.03103 -0.00016 0.00000 -0.00046 -0.00046 2.03057 R12 2.03002 -0.00004 0.00000 -0.00017 -0.00017 2.02985 R13 2.61350 -0.00135 0.00000 -0.00186 -0.00186 2.61165 R14 2.03462 -0.00029 0.00000 0.00081 0.00081 2.03543 R15 2.03075 -0.00013 0.00000 -0.00054 -0.00054 2.03021 R16 2.02998 -0.00008 0.00000 -0.00038 -0.00038 2.02960 A1 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A2 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A3 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A4 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 A5 1.60622 -0.00045 0.00000 -0.00410 -0.00409 1.60213 A6 1.99916 0.00007 0.00000 0.00002 0.00002 1.99918 A7 2.11475 0.00069 0.00000 -0.00014 -0.00014 2.11461 A8 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A9 2.05137 -0.00034 0.00000 0.00013 0.00013 2.05150 A10 1.81031 0.00004 0.00000 0.00102 0.00102 1.81132 A11 2.08634 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A12 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 A13 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 A14 1.60747 -0.00028 0.00000 0.00319 0.00318 1.61065 A15 1.99773 0.00006 0.00000 -0.00003 -0.00003 1.99771 A16 1.81031 0.00004 0.00000 0.00102 0.00102 1.81132 A17 1.60747 -0.00028 0.00000 0.00318 0.00318 1.61065 A18 1.76621 0.00021 0.00000 -0.00379 -0.00379 1.76242 A19 2.06944 0.00004 0.00000 0.00229 0.00228 2.07172 A20 2.08634 -0.00009 0.00000 -0.00229 -0.00229 2.08404 A21 1.99773 0.00006 0.00000 -0.00003 -0.00003 1.99771 A22 2.11475 0.00069 0.00000 -0.00014 -0.00014 2.11461 A23 2.05137 -0.00034 0.00000 0.00013 0.00013 2.05150 A24 2.05104 -0.00034 0.00000 0.00144 0.00144 2.05248 A25 1.80773 -0.00002 0.00000 0.00144 0.00144 1.80916 A26 1.60622 -0.00045 0.00000 -0.00410 -0.00409 1.60213 A27 1.76202 0.00034 0.00000 0.00274 0.00274 1.76476 A28 2.07127 0.00010 0.00000 0.00023 0.00023 2.07150 A29 2.08738 -0.00010 0.00000 -0.00040 -0.00041 2.08698 A30 1.99916 0.00007 0.00000 0.00002 0.00002 1.99918 D1 1.12491 -0.00042 0.00000 -0.00237 -0.00237 1.12254 D2 -1.62491 -0.00035 0.00000 -0.00649 -0.00649 -1.63140 D3 3.06615 -0.00006 0.00000 0.00186 0.00186 3.06801 D4 0.31632 0.00000 0.00000 -0.00226 -0.00226 0.31406 D5 -0.62036 0.00010 0.00000 0.00156 0.00156 -0.61879 D6 2.91300 0.00016 0.00000 -0.00256 -0.00256 2.91045 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09728 0.00003 0.00000 0.00073 0.00073 -2.09656 D9 2.17037 0.00002 0.00000 0.00130 0.00130 2.17167 D10 -2.17036 -0.00002 0.00000 -0.00129 -0.00130 -2.17166 D11 2.01554 0.00001 0.00000 -0.00057 -0.00057 2.01496 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09729 -0.00003 0.00000 -0.00072 -0.00072 2.09656 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01554 -0.00001 0.00000 0.00057 0.00058 -2.01496 D16 -1.12623 0.00039 0.00000 0.00258 0.00258 -1.12365 D17 -3.07400 0.00014 0.00000 0.00771 0.00771 -3.06629 D18 0.62144 0.00010 0.00000 0.00777 0.00777 0.62922 D19 1.62353 0.00032 0.00000 0.00698 0.00698 1.63051 D20 -0.32425 0.00007 0.00000 0.01211 0.01211 -0.31214 D21 -2.91199 0.00003 0.00000 0.01217 0.01218 -2.89981 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09622 -0.00003 0.00000 0.00355 0.00355 2.09977 D24 -2.17205 -0.00001 0.00000 0.00376 0.00376 -2.16829 D25 2.17205 0.00001 0.00000 -0.00376 -0.00375 2.16829 D26 -2.01492 -0.00002 0.00000 -0.00021 -0.00020 -2.01512 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09622 0.00003 0.00000 -0.00355 -0.00355 -2.09977 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01492 0.00002 0.00000 0.00021 0.00021 2.01513 D31 1.12623 -0.00039 0.00000 -0.00259 -0.00259 1.12364 D32 -1.62353 -0.00032 0.00000 -0.00699 -0.00699 -1.63051 D33 -0.62144 -0.00010 0.00000 -0.00777 -0.00778 -0.62922 D34 2.91199 -0.00003 0.00000 -0.01217 -0.01218 2.89981 D35 3.07400 -0.00014 0.00000 -0.00771 -0.00771 3.06629 D36 0.32425 -0.00007 0.00000 -0.01211 -0.01211 0.31214 D37 -1.12492 0.00042 0.00000 0.00237 0.00237 -1.12255 D38 0.62036 -0.00010 0.00000 -0.00156 -0.00157 0.61879 D39 -3.06615 0.00006 0.00000 -0.00186 -0.00186 -3.06801 D40 1.62491 0.00035 0.00000 0.00649 0.00649 1.63140 D41 -2.91300 -0.00016 0.00000 0.00255 0.00256 -2.91045 D42 -0.31632 0.00000 0.00000 0.00226 0.00226 -0.31407 Item Value Threshold Converged? Maximum Force 0.002302 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.017237 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-2.879980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880179 -2.114905 -1.600437 2 6 0 0.607771 -0.783351 -1.850931 3 6 0 0.675296 0.162920 -0.843823 4 6 0 -0.856769 -0.417071 0.496550 5 6 0 -1.401412 -1.543966 -0.093135 6 6 0 -0.656616 -2.696688 -0.255921 7 1 0 0.754289 -2.838298 -2.384255 8 1 0 0.005706 -0.550840 -2.713261 9 1 0 -2.255364 -1.406813 -0.735093 10 1 0 0.058819 -2.959673 0.501178 11 1 0 -1.082184 -3.533532 -0.777554 12 1 0 1.644333 -2.359448 -0.885961 13 1 0 0.390686 1.177283 -1.053262 14 1 0 1.433427 0.060283 -0.089291 15 1 0 -0.160618 -0.543170 1.305308 16 1 0 -1.437525 0.485181 0.546200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382024 0.000000 3 C 2.408927 1.383566 0.000000 4 C 3.208891 2.791005 2.116651 0.000000 5 C 2.793491 2.775825 2.791005 1.383567 0.000000 6 C 2.123189 2.793491 3.208890 2.408927 1.382024 7 H 1.074019 2.128076 3.374386 4.093517 3.401702 8 H 2.109355 1.077105 2.110119 3.326356 3.135497 9 H 3.328940 3.135497 3.326357 2.110119 1.077105 10 H 2.409367 3.251176 3.455381 2.702434 2.118894 11 H 2.557442 3.401703 4.093517 3.374386 2.128076 12 H 1.074341 2.118894 2.702435 3.455384 3.251177 13 H 3.373056 2.127790 1.074151 2.549515 3.396860 14 H 2.705751 2.120567 1.074531 2.411655 3.257291 15 H 3.463663 3.257292 2.411654 1.074531 2.120567 16 H 4.091485 3.396858 2.549515 1.074151 2.127790 6 7 8 9 10 6 C 0.000000 7 H 2.557442 0.000000 8 H 3.328941 2.429215 0.000000 9 H 2.109355 3.718453 3.123824 0.000000 10 H 1.074341 2.970544 4.017202 3.048800 0.000000 11 H 1.074019 2.537218 3.718456 2.429215 1.807307 12 H 2.409367 1.807307 3.048800 4.017202 2.190498 13 H 4.091485 4.246015 2.426977 3.712192 4.431797 14 H 3.463660 3.758970 3.049111 4.022016 3.370213 15 H 2.705752 4.440444 4.022016 3.049111 2.556221 16 H 3.373056 4.943392 3.712188 2.426977 3.756074 11 12 13 14 15 11 H 0.000000 12 H 2.970542 0.000000 13 H 4.943393 3.756074 0.000000 14 H 4.440441 2.556221 1.806721 0.000000 15 H 3.758971 3.370219 2.970984 2.202281 0.000000 16 H 4.246015 4.431800 2.525795 2.970986 1.806721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061596 1.204467 0.178976 2 6 0 -1.387912 0.000390 -0.415756 3 6 0 -1.058324 -1.204458 0.179197 4 6 0 1.058327 -1.204456 0.179195 5 6 0 1.387912 0.000394 -0.415756 6 6 0 1.061593 1.204469 0.178978 7 1 0 -1.268611 2.123643 -0.336558 8 1 0 -1.561912 -0.000160 -1.478714 9 1 0 1.561912 -0.000154 -1.478714 10 1 0 1.095246 1.276339 1.250384 11 1 0 1.268606 2.123646 -0.336555 12 1 0 -1.095251 1.276338 1.250382 13 1 0 -1.262895 -2.122367 -0.339835 14 1 0 -1.101138 -1.279876 1.250222 15 1 0 1.101143 -1.279876 1.250220 16 1 0 1.262900 -2.122363 -0.339839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5430290 3.7926939 2.3975691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2489240285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000000 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602722942 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562480 0.001026108 -0.002340167 2 6 -0.000024740 -0.001048954 0.000810638 3 6 0.000042349 0.001123343 -0.000751848 4 6 -0.001136832 0.000676942 0.000279815 5 6 0.001160386 -0.000600319 -0.000226253 6 6 -0.002627029 -0.000559894 0.001325165 7 1 -0.000068676 -0.000071379 -0.000053069 8 1 0.000314490 -0.000195030 0.000515576 9 1 0.000534971 -0.000111570 0.000322679 10 1 0.000333301 0.000142740 -0.000194630 11 1 -0.000017059 -0.000051825 -0.000098242 12 1 -0.000250984 -0.000078438 0.000316552 13 1 0.000229719 0.000126424 -0.000073661 14 1 -0.000354568 -0.000333112 0.000307346 15 1 0.000430863 -0.000035786 -0.000379813 16 1 -0.000128672 -0.000009250 0.000239912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627029 RMS 0.000751327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702787 RMS 0.000357550 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23454 0.00585 0.01325 0.01390 0.01996 Eigenvalues --- 0.02833 0.04029 0.04137 0.05296 0.06221 Eigenvalues --- 0.06253 0.06446 0.06633 0.06649 0.07373 Eigenvalues --- 0.07867 0.08209 0.08277 0.08318 0.08658 Eigenvalues --- 0.09751 0.10034 0.14885 0.14886 0.16008 Eigenvalues --- 0.16308 0.19256 0.29421 0.34423 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34477 0.34598 0.37825 0.38490 0.40684 Eigenvalues --- 0.41513 0.475901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60681 -0.54920 -0.17429 -0.17429 0.17103 R5 D4 D42 D3 D39 1 0.17103 -0.14361 0.14361 -0.11668 0.11667 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05305 -0.17429 0.00162 -0.23454 2 R2 -0.58347 0.60681 0.00000 0.00585 3 R3 0.00406 0.00427 -0.00031 0.01325 4 R4 0.00298 0.00313 0.00000 0.01390 5 R5 -0.05316 0.17103 0.00000 0.01996 6 R6 -0.00002 -0.02166 0.00046 0.02833 7 R7 0.58237 -0.54920 0.00018 0.04029 8 R8 -0.00413 0.00668 0.00000 0.04137 9 R9 -0.00304 0.00294 0.00000 0.05296 10 R10 -0.05316 0.17103 0.00000 0.06221 11 R11 -0.00304 0.00294 0.00011 0.06253 12 R12 -0.00413 0.00668 0.00000 0.06446 13 R13 0.05305 -0.17429 0.00005 0.06633 14 R14 -0.00002 -0.02166 0.00000 0.06649 15 R15 0.00298 0.00313 0.00021 0.07373 16 R16 0.00406 0.00427 0.00000 0.07867 17 A1 0.11018 -0.10421 -0.00005 0.08209 18 A2 -0.04522 0.03532 0.00000 0.08277 19 A3 -0.01543 0.02887 -0.00034 0.08318 20 A4 0.04288 0.00543 0.00000 0.08658 21 A5 0.00038 -0.04691 0.00004 0.09751 22 A6 -0.02152 0.01300 -0.00019 0.10034 23 A7 -0.00003 0.05517 0.00000 0.14885 24 A8 -0.00675 -0.02560 -0.00003 0.14886 25 A9 0.00668 -0.01854 0.00000 0.16008 26 A10 -0.10953 0.09122 -0.00023 0.16308 27 A11 0.04525 -0.04586 0.00000 0.19256 28 A12 0.01636 -0.01226 0.00164 0.29421 29 A13 -0.04329 0.02282 0.00006 0.34423 30 A14 -0.00089 0.02097 0.00000 0.34437 31 A15 0.02195 -0.01426 0.00000 0.34437 32 A16 -0.10952 0.09122 0.00000 0.34439 33 A17 -0.00090 0.02097 0.00000 0.34441 34 A18 -0.04329 0.02283 0.00000 0.34441 35 A19 0.01636 -0.01226 -0.00001 0.34448 36 A20 0.04525 -0.04587 0.00011 0.34477 37 A21 0.02195 -0.01426 0.00000 0.34598 38 A22 -0.00004 0.05518 -0.00175 0.37825 39 A23 0.00668 -0.01854 0.00000 0.38490 40 A24 -0.00675 -0.02560 0.00000 0.40684 41 A25 0.11018 -0.10422 0.00002 0.41513 42 A26 0.00038 -0.04690 -0.00150 0.47590 43 A27 0.04288 0.00543 0.000001000.00000 44 A28 -0.01543 0.02887 0.000001000.00000 45 A29 -0.04522 0.03532 0.000001000.00000 46 A30 -0.02152 0.01300 0.000001000.00000 47 D1 0.05517 -0.06705 0.000001000.00000 48 D2 0.05405 -0.09398 0.000001000.00000 49 D3 0.16448 -0.11668 0.000001000.00000 50 D4 0.16336 -0.14361 0.000001000.00000 51 D5 -0.00582 0.04115 0.000001000.00000 52 D6 -0.00694 0.01422 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00353 0.00236 0.000001000.00000 55 D9 0.01299 -0.00078 0.000001000.00000 56 D10 -0.01299 0.00080 0.000001000.00000 57 D11 -0.01652 0.00315 0.000001000.00000 58 D12 0.00000 0.00001 0.000001000.00000 59 D13 0.00353 -0.00235 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01652 -0.00314 0.000001000.00000 62 D16 0.05652 -0.03223 0.000001000.00000 63 D17 0.16531 -0.10241 0.000001000.00000 64 D18 -0.00473 0.04339 0.000001000.00000 65 D19 0.05478 -0.00683 0.000001000.00000 66 D20 0.16357 -0.07701 0.000001000.00000 67 D21 -0.00647 0.06879 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00390 0.01091 0.000001000.00000 70 D24 0.01253 0.00428 0.000001000.00000 71 D25 -0.01253 -0.00427 0.000001000.00000 72 D26 -0.01644 0.00664 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.00390 -0.01090 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.01644 -0.00663 0.000001000.00000 77 D31 -0.05653 0.03223 0.000001000.00000 78 D32 -0.05479 0.00682 0.000001000.00000 79 D33 0.00472 -0.04339 0.000001000.00000 80 D34 0.00647 -0.06879 0.000001000.00000 81 D35 -0.16532 0.10241 0.000001000.00000 82 D36 -0.16358 0.07701 0.000001000.00000 83 D37 -0.05516 0.06704 0.000001000.00000 84 D38 0.00583 -0.04116 0.000001000.00000 85 D39 -0.16447 0.11667 0.000001000.00000 86 D40 -0.05404 0.09398 0.000001000.00000 87 D41 0.00694 -0.01422 0.000001000.00000 88 D42 -0.16336 0.14361 0.000001000.00000 RFO step: Lambda0=1.117529558D-05 Lambda=-4.07201883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209341 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61165 -0.00057 0.00000 0.00077 0.00077 2.61241 R2 4.01225 0.00170 0.00000 0.00217 0.00217 4.01442 R3 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 R4 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R5 2.61456 0.00032 0.00000 -0.00091 -0.00091 2.61365 R6 2.03543 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R7 3.99989 0.00030 0.00000 0.01259 0.01259 4.01248 R8 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R9 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R10 2.61456 0.00032 0.00000 -0.00091 -0.00091 2.61365 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.02985 0.00007 0.00000 0.00011 0.00011 2.02996 R13 2.61165 -0.00057 0.00000 0.00077 0.00077 2.61241 R14 2.03543 -0.00063 0.00000 -0.00083 -0.00083 2.03460 R15 2.03021 0.00005 0.00000 0.00006 0.00006 2.03027 R16 2.02960 0.00009 0.00000 0.00016 0.00016 2.02977 A1 1.80916 -0.00031 0.00000 -0.00175 -0.00175 1.80742 A2 2.08698 0.00006 0.00000 0.00125 0.00125 2.08823 A3 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A4 1.76476 0.00026 0.00000 0.00061 0.00061 1.76537 A5 1.60213 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A6 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 A7 2.11461 0.00120 0.00000 0.00416 0.00415 2.11876 A8 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05223 A9 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A10 1.81132 -0.00012 0.00000 -0.00365 -0.00364 1.80768 A11 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A12 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A13 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 A14 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A15 1.99771 0.00005 0.00000 0.00125 0.00124 1.99895 A16 1.81132 -0.00012 0.00000 -0.00365 -0.00364 1.80768 A17 1.61065 -0.00038 0.00000 -0.00165 -0.00165 1.60900 A18 1.76242 0.00029 0.00000 -0.00271 -0.00272 1.75970 A19 2.07172 0.00001 0.00000 0.00176 0.00175 2.07347 A20 2.08404 0.00005 0.00000 0.00132 0.00130 2.08535 A21 1.99771 0.00005 0.00000 0.00125 0.00124 1.99895 A22 2.11461 0.00120 0.00000 0.00416 0.00415 2.11876 A23 2.05150 -0.00057 0.00000 -0.00098 -0.00099 2.05051 A24 2.05248 -0.00057 0.00000 -0.00023 -0.00024 2.05223 A25 1.80916 -0.00031 0.00000 -0.00175 -0.00175 1.80742 A26 1.60213 -0.00031 0.00000 -0.00307 -0.00307 1.59905 A27 1.76476 0.00026 0.00000 0.00061 0.00061 1.76537 A28 2.07150 0.00010 0.00000 0.00034 0.00034 2.07184 A29 2.08698 0.00006 0.00000 0.00126 0.00125 2.08823 A30 1.99918 0.00003 0.00000 0.00055 0.00055 1.99973 D1 1.12254 -0.00028 0.00000 0.00378 0.00378 1.12632 D2 -1.63140 -0.00031 0.00000 -0.00443 -0.00443 -1.63584 D3 3.06801 -0.00015 0.00000 0.00391 0.00392 3.07193 D4 0.31406 -0.00018 0.00000 -0.00429 -0.00429 0.30977 D5 -0.61879 0.00024 0.00000 0.00836 0.00836 -0.61043 D6 2.91045 0.00020 0.00000 0.00015 0.00015 2.91059 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09656 0.00004 0.00000 0.00087 0.00087 -2.09569 D9 2.17167 0.00005 0.00000 0.00095 0.00094 2.17261 D10 -2.17166 -0.00005 0.00000 -0.00094 -0.00094 -2.17260 D11 2.01496 -0.00001 0.00000 -0.00007 -0.00007 2.01489 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09656 -0.00004 0.00000 -0.00087 -0.00086 2.09570 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01496 0.00001 0.00000 0.00008 0.00008 -2.01488 D16 -1.12365 0.00018 0.00000 -0.00281 -0.00282 -1.12646 D17 -3.06629 -0.00012 0.00000 0.00248 0.00248 -3.06381 D18 0.62922 -0.00034 0.00000 -0.00636 -0.00637 0.62285 D19 1.63051 0.00021 0.00000 0.00555 0.00555 1.63605 D20 -0.31214 -0.00009 0.00000 0.01084 0.01085 -0.30129 D21 -2.89981 -0.00031 0.00000 0.00200 0.00199 -2.89782 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D23 2.09977 -0.00013 0.00000 0.00064 0.00064 2.10042 D24 -2.16829 -0.00013 0.00000 0.00117 0.00117 -2.16712 D25 2.16829 0.00013 0.00000 -0.00117 -0.00116 2.16713 D26 -2.01512 0.00000 0.00000 -0.00053 -0.00052 -2.01564 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D28 -2.09977 0.00013 0.00000 -0.00064 -0.00064 -2.10041 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D30 2.01513 0.00000 0.00000 0.00053 0.00053 2.01566 D31 1.12364 -0.00018 0.00000 0.00281 0.00281 1.12646 D32 -1.63051 -0.00021 0.00000 -0.00555 -0.00555 -1.63606 D33 -0.62922 0.00034 0.00000 0.00636 0.00637 -0.62286 D34 2.89981 0.00031 0.00000 -0.00200 -0.00200 2.89781 D35 3.06629 0.00012 0.00000 -0.00249 -0.00249 3.06381 D36 0.31214 0.00009 0.00000 -0.01085 -0.01085 0.30129 D37 -1.12255 0.00028 0.00000 -0.00378 -0.00378 -1.12633 D38 0.61879 -0.00024 0.00000 -0.00836 -0.00836 0.61043 D39 -3.06801 0.00015 0.00000 -0.00392 -0.00392 -3.07193 D40 1.63140 0.00031 0.00000 0.00443 0.00443 1.63583 D41 -2.91045 -0.00020 0.00000 -0.00015 -0.00015 -2.91060 D42 -0.31407 0.00018 0.00000 0.00429 0.00429 -0.30977 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.005316 0.001800 NO RMS Displacement 0.002095 0.001200 NO Predicted change in Energy=-1.480115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880463 -2.116218 -1.601587 2 6 0 0.607127 -0.783904 -1.849261 3 6 0 0.677821 0.164840 -0.845366 4 6 0 -0.859069 -0.416975 0.499224 5 6 0 -1.399631 -1.543602 -0.093586 6 6 0 -0.657162 -2.698315 -0.256343 7 1 0 0.754772 -2.839118 -2.386011 8 1 0 0.007957 -0.550031 -2.712687 9 1 0 -2.255267 -1.406823 -0.732636 10 1 0 0.060773 -2.960931 0.498560 11 1 0 -1.083489 -3.535032 -0.777739 12 1 0 1.642339 -2.362204 -0.885130 13 1 0 0.389802 1.178349 -1.054566 14 1 0 1.434495 0.063096 -0.089313 15 1 0 -0.161810 -0.541206 1.307259 16 1 0 -1.439104 0.485985 0.545495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382430 0.000000 3 C 2.411672 1.383083 0.000000 4 C 3.213534 2.792803 2.123314 0.000000 5 C 2.792988 2.772474 2.792804 1.383083 0.000000 6 C 2.124337 2.792988 3.213532 2.411672 1.382430 7 H 1.074106 2.129273 3.376873 4.098272 3.402209 8 H 2.109206 1.076664 2.108707 3.329536 3.134992 9 H 3.330333 3.134993 3.329540 2.108707 1.076664 10 H 2.407499 3.248109 3.457938 2.705147 2.119491 11 H 2.559075 3.402212 4.098273 3.376874 2.129273 12 H 1.074373 2.119491 2.705148 3.457946 3.248112 13 H 3.375523 2.128194 1.074207 2.553233 3.396258 14 H 2.709859 2.121170 1.074487 2.416046 3.257878 15 H 3.468196 3.257880 2.416045 1.074487 2.121171 16 H 4.094120 3.396254 2.553234 1.074207 2.128194 6 7 8 9 10 6 C 0.000000 7 H 2.559075 0.000000 8 H 3.330335 2.429891 0.000000 9 H 2.109206 3.720948 3.126800 0.000000 10 H 1.074373 2.969381 4.015886 3.048793 0.000000 11 H 1.074106 2.539692 3.720955 2.429891 1.807724 12 H 2.407499 1.807724 3.048793 4.015886 2.185046 13 H 4.094120 4.248057 2.425380 3.712565 4.433295 14 H 3.468187 3.762936 3.048446 4.023539 3.373047 15 H 2.709861 4.445308 4.023539 3.048446 2.560978 16 H 3.375522 4.946022 3.712556 2.425379 3.759398 11 12 13 14 15 11 H 0.000000 12 H 2.969377 0.000000 13 H 4.946026 3.759398 0.000000 14 H 4.445300 2.560977 1.807453 0.000000 15 H 3.762938 3.373063 2.973106 2.205399 0.000000 16 H 4.248057 4.433302 2.526749 2.973111 1.807452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062172 1.205973 0.178559 2 6 0 -1.386237 0.000283 -0.415082 3 6 0 -1.061654 -1.205699 0.179200 4 6 0 1.061661 -1.205694 0.179196 5 6 0 1.386237 0.000292 -0.415081 6 6 0 1.062165 1.205977 0.178563 7 1 0 -1.269851 2.124948 -0.337248 8 1 0 -1.563399 -0.000848 -1.477070 9 1 0 1.563401 -0.000834 -1.477069 10 1 0 1.092517 1.278273 1.250071 11 1 0 1.269841 2.124956 -0.337238 12 1 0 -1.092529 1.278274 1.250066 13 1 0 -1.263370 -2.123102 -0.341954 14 1 0 -1.102694 -1.282683 1.250140 15 1 0 1.102705 -1.282684 1.250135 16 1 0 1.263379 -2.123094 -0.341964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358560 3.7905498 2.3941492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1573780722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602740490 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000944291 0.001072457 -0.001351699 2 6 0.000907759 -0.000346782 0.000399829 3 6 0.000067939 0.000400410 -0.001016151 4 6 -0.001093568 -0.000039312 0.000000058 5 6 0.000460664 -0.000516008 0.000790940 6 6 -0.001709714 0.000067722 0.000970283 7 1 -0.000053586 0.000121285 -0.000047400 8 1 -0.000078307 -0.000257373 0.000339763 9 1 0.000417330 -0.000069737 -0.000093865 10 1 0.000034906 0.000033950 -0.000028633 11 1 -0.000089008 0.000107908 -0.000016450 12 1 -0.000041406 0.000005095 0.000038130 13 1 0.000374056 0.000006309 -0.000182772 14 1 -0.000441106 -0.000365524 0.000350797 15 1 0.000487708 -0.000013949 -0.000461817 16 1 -0.000187958 -0.000206451 0.000308987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709714 RMS 0.000540299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582582 RMS 0.000298463 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22797 0.00585 0.00818 0.01394 0.01872 Eigenvalues --- 0.01989 0.04101 0.04115 0.05289 0.06233 Eigenvalues --- 0.06248 0.06436 0.06631 0.06845 0.07365 Eigenvalues --- 0.07866 0.08199 0.08273 0.08338 0.08659 Eigenvalues --- 0.09716 0.10054 0.14934 0.14943 0.15965 Eigenvalues --- 0.17057 0.19256 0.28355 0.34424 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34450 Eigenvalues --- 0.34487 0.34598 0.37215 0.38485 0.40689 Eigenvalues --- 0.41556 0.471691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.64540 -0.50239 -0.17488 -0.17488 0.16988 R5 D4 D42 A25 A1 1 0.16988 -0.15383 0.15382 -0.11700 -0.11700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 -0.17488 0.00095 -0.22797 2 R2 -0.58268 0.64540 0.00000 0.00585 3 R3 0.00411 0.00375 0.00048 0.00818 4 R4 0.00303 0.00245 0.00000 0.01394 5 R5 -0.05308 0.16988 -0.00044 0.01872 6 R6 0.00001 -0.02094 0.00000 0.01989 7 R7 0.58327 -0.50239 -0.00009 0.04101 8 R8 -0.00408 0.00642 0.00000 0.04115 9 R9 -0.00300 0.00239 0.00000 0.05289 10 R10 -0.05308 0.16988 0.00000 0.06233 11 R11 -0.00300 0.00239 -0.00007 0.06248 12 R12 -0.00408 0.00642 0.00000 0.06436 13 R13 0.05314 -0.17488 0.00000 0.06631 14 R14 0.00001 -0.02094 0.00020 0.06845 15 R15 0.00303 0.00245 -0.00011 0.07365 16 R16 0.00411 0.00375 0.00000 0.07866 17 A1 0.10965 -0.11700 -0.00017 0.08199 18 A2 -0.04505 0.04159 0.00000 0.08273 19 A3 -0.01508 0.03182 -0.00029 0.08338 20 A4 0.04293 -0.00010 0.00000 0.08659 21 A5 0.00077 -0.05820 0.00008 0.09716 22 A6 -0.02131 0.01855 0.00009 0.10054 23 A7 0.00009 0.06007 0.00000 0.14934 24 A8 -0.00677 -0.02315 -0.00004 0.14943 25 A9 0.00675 -0.01835 0.00000 0.15965 26 A10 -0.11005 0.07710 -0.00093 0.17057 27 A11 0.04467 -0.04233 0.00000 0.19256 28 A12 0.01586 -0.00238 0.00108 0.28355 29 A13 -0.04326 0.00495 -0.00003 0.34424 30 A14 -0.00017 0.01883 0.00000 0.34437 31 A15 0.02161 -0.00818 0.00000 0.34437 32 A16 -0.11004 0.07710 0.00001 0.34439 33 A17 -0.00018 0.01883 0.00000 0.34441 34 A18 -0.04326 0.00495 0.00000 0.34441 35 A19 0.01586 -0.00238 0.00004 0.34450 36 A20 0.04467 -0.04234 -0.00008 0.34487 37 A21 0.02161 -0.00818 0.00000 0.34598 38 A22 0.00009 0.06007 -0.00069 0.37215 39 A23 0.00675 -0.01835 0.00000 0.38485 40 A24 -0.00677 -0.02315 0.00000 0.40689 41 A25 0.10965 -0.11700 -0.00026 0.41556 42 A26 0.00077 -0.05819 -0.00193 0.47169 43 A27 0.04293 -0.00010 0.000001000.00000 44 A28 -0.01508 0.03182 0.000001000.00000 45 A29 -0.04505 0.04160 0.000001000.00000 46 A30 -0.02131 0.01855 0.000001000.00000 47 D1 0.05603 -0.04102 0.000001000.00000 48 D2 0.05443 -0.09113 0.000001000.00000 49 D3 0.16530 -0.10372 0.000001000.00000 50 D4 0.16371 -0.15383 0.000001000.00000 51 D5 -0.00514 0.08715 0.000001000.00000 52 D6 -0.00673 0.03704 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00339 0.00415 0.000001000.00000 55 D9 0.01295 -0.00140 0.000001000.00000 56 D10 -0.01295 0.00143 0.000001000.00000 57 D11 -0.01633 0.00556 0.000001000.00000 58 D12 0.00000 0.00001 0.000001000.00000 59 D13 0.00339 -0.00413 0.000001000.00000 60 D14 0.00000 0.00001 0.000001000.00000 61 D15 0.01634 -0.00554 0.000001000.00000 62 D16 0.05530 -0.05733 0.000001000.00000 63 D17 0.16468 -0.09719 0.000001000.00000 64 D18 -0.00572 0.01073 0.000001000.00000 65 D19 0.05408 -0.00829 0.000001000.00000 66 D20 0.16346 -0.04815 0.000001000.00000 67 D21 -0.00693 0.05977 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00390 0.01753 0.000001000.00000 70 D24 0.01248 0.01413 0.000001000.00000 71 D25 -0.01248 -0.01410 0.000001000.00000 72 D26 -0.01637 0.00342 0.000001000.00000 73 D27 0.00000 0.00001 0.000001000.00000 74 D28 0.00390 -0.01750 0.000001000.00000 75 D29 0.00000 0.00001 0.000001000.00000 76 D30 0.01637 -0.00339 0.000001000.00000 77 D31 -0.05530 0.05732 0.000001000.00000 78 D32 -0.05409 0.00828 0.000001000.00000 79 D33 0.00571 -0.01074 0.000001000.00000 80 D34 0.00693 -0.05979 0.000001000.00000 81 D35 -0.16468 0.09718 0.000001000.00000 82 D36 -0.16347 0.04814 0.000001000.00000 83 D37 -0.05602 0.04101 0.000001000.00000 84 D38 0.00514 -0.08716 0.000001000.00000 85 D39 -0.16530 0.10371 0.000001000.00000 86 D40 -0.05443 0.09112 0.000001000.00000 87 D41 0.00673 -0.03705 0.000001000.00000 88 D42 -0.16370 0.15382 0.000001000.00000 RFO step: Lambda0=3.937732266D-06 Lambda=-5.97743425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00428294 RMS(Int)= 0.00002595 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61088 R2 4.01442 0.00158 0.00000 0.01904 0.01905 4.03346 R3 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 R4 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 R5 2.61365 -0.00041 0.00000 -0.00389 -0.00389 2.60976 R6 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03491 R7 4.01248 0.00074 0.00000 0.03305 0.03304 4.04553 R8 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R9 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 R10 2.61365 -0.00041 0.00000 -0.00389 -0.00389 2.60976 R11 2.03049 -0.00003 0.00000 -0.00036 -0.00036 2.03012 R12 2.02996 -0.00006 0.00000 -0.00065 -0.00065 2.02931 R13 2.61241 -0.00086 0.00000 -0.00154 -0.00154 2.61088 R14 2.03460 -0.00028 0.00000 0.00031 0.00031 2.03491 R15 2.03027 -0.00001 0.00000 -0.00011 -0.00011 2.03016 R16 2.02977 -0.00004 0.00000 -0.00046 -0.00046 2.02931 A1 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A2 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08839 A3 2.07184 0.00004 0.00000 0.00081 0.00080 2.07264 A4 1.76537 0.00020 0.00000 -0.00029 -0.00029 1.76508 A5 1.59905 -0.00019 0.00000 -0.00332 -0.00332 1.59573 A6 1.99973 0.00006 0.00000 0.00187 0.00187 2.00160 A7 2.11876 0.00037 0.00000 0.00019 0.00017 2.11893 A8 2.05223 -0.00025 0.00000 0.00178 0.00175 2.05398 A9 2.05051 -0.00015 0.00000 0.00254 0.00252 2.05302 A10 1.80768 0.00011 0.00000 -0.00435 -0.00435 1.80333 A11 2.08535 -0.00007 0.00000 0.00095 0.00090 2.08624 A12 2.07347 0.00003 0.00000 0.00490 0.00484 2.07831 A13 1.75970 0.00031 0.00000 -0.00582 -0.00582 1.75388 A14 1.60900 -0.00052 0.00000 -0.00891 -0.00890 1.60010 A15 1.99895 0.00009 0.00000 0.00422 0.00414 2.00309 A16 1.80768 0.00011 0.00000 -0.00435 -0.00435 1.80334 A17 1.60900 -0.00052 0.00000 -0.00892 -0.00890 1.60010 A18 1.75970 0.00031 0.00000 -0.00582 -0.00582 1.75389 A19 2.07347 0.00003 0.00000 0.00490 0.00484 2.07831 A20 2.08535 -0.00007 0.00000 0.00095 0.00089 2.08624 A21 1.99895 0.00009 0.00000 0.00421 0.00414 2.00309 A22 2.11876 0.00037 0.00000 0.00019 0.00017 2.11893 A23 2.05051 -0.00015 0.00000 0.00254 0.00252 2.05302 A24 2.05223 -0.00025 0.00000 0.00178 0.00175 2.05398 A25 1.80742 -0.00001 0.00000 -0.00181 -0.00181 1.80561 A26 1.59905 -0.00019 0.00000 -0.00332 -0.00332 1.59574 A27 1.76537 0.00020 0.00000 -0.00030 -0.00030 1.76507 A28 2.07184 0.00004 0.00000 0.00080 0.00080 2.07264 A29 2.08823 -0.00009 0.00000 0.00017 0.00017 2.08840 A30 1.99973 0.00006 0.00000 0.00187 0.00187 2.00160 D1 1.12632 -0.00035 0.00000 0.00696 0.00696 1.13328 D2 -1.63584 -0.00019 0.00000 -0.00691 -0.00692 -1.64275 D3 3.07193 -0.00015 0.00000 0.00540 0.00540 3.07733 D4 0.30977 0.00000 0.00000 -0.00848 -0.00848 0.30129 D5 -0.61043 -0.00013 0.00000 0.01171 0.01171 -0.59872 D6 2.91059 0.00003 0.00000 -0.00216 -0.00216 2.90843 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D8 -2.09569 0.00002 0.00000 0.00047 0.00047 -2.09522 D9 2.17261 -0.00002 0.00000 -0.00065 -0.00065 2.17196 D10 -2.17260 0.00002 0.00000 0.00069 0.00069 -2.17191 D11 2.01489 0.00004 0.00000 0.00114 0.00114 2.01603 D12 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D13 2.09570 -0.00002 0.00000 -0.00043 -0.00043 2.09527 D14 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D15 -2.01488 -0.00004 0.00000 -0.00110 -0.00110 -2.01598 D16 -1.12646 0.00028 0.00000 -0.00570 -0.00569 -1.13215 D17 -3.06381 -0.00015 0.00000 0.00413 0.00414 -3.05967 D18 0.62285 -0.00026 0.00000 -0.01726 -0.01728 0.60557 D19 1.63605 0.00011 0.00000 0.00801 0.00802 1.64407 D20 -0.30129 -0.00032 0.00000 0.01783 0.01785 -0.28345 D21 -2.89782 -0.00043 0.00000 -0.00355 -0.00357 -2.90139 D22 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D23 2.10042 -0.00011 0.00000 0.00165 0.00165 2.10207 D24 -2.16712 -0.00010 0.00000 0.00315 0.00315 -2.16397 D25 2.16713 0.00010 0.00000 -0.00310 -0.00311 2.16402 D26 -2.01564 -0.00001 0.00000 -0.00148 -0.00148 -2.01712 D27 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D28 -2.10041 0.00011 0.00000 -0.00160 -0.00160 -2.10201 D29 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D30 2.01566 0.00001 0.00000 0.00152 0.00153 2.01718 D31 1.12646 -0.00028 0.00000 0.00567 0.00567 1.13213 D32 -1.63606 -0.00011 0.00000 -0.00803 -0.00804 -1.64410 D33 -0.62286 0.00026 0.00000 0.01724 0.01726 -0.60559 D34 2.89781 0.00043 0.00000 0.00353 0.00355 2.90136 D35 3.06381 0.00015 0.00000 -0.00414 -0.00416 3.05965 D36 0.30129 0.00032 0.00000 -0.01785 -0.01787 0.28342 D37 -1.12633 0.00035 0.00000 -0.00698 -0.00698 -1.13331 D38 0.61043 0.00013 0.00000 -0.01173 -0.01173 0.59870 D39 -3.07193 0.00015 0.00000 -0.00541 -0.00541 -3.07735 D40 1.63583 0.00019 0.00000 0.00690 0.00690 1.64273 D41 -2.91060 -0.00003 0.00000 0.00215 0.00215 -2.90845 D42 -0.30977 0.00000 0.00000 0.00846 0.00846 -0.30131 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.013343 0.001800 NO RMS Displacement 0.004287 0.001200 NO Predicted change in Energy=-2.803558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883961 -2.113948 -1.604566 2 6 0 0.608096 -0.782867 -1.851524 3 6 0 0.684882 0.165686 -0.850735 4 6 0 -0.864680 -0.420912 0.504916 5 6 0 -1.402162 -1.543896 -0.092788 6 6 0 -0.660945 -2.698806 -0.252924 7 1 0 0.758216 -2.836973 -2.388533 8 1 0 0.013767 -0.547527 -2.718094 9 1 0 -2.261494 -1.408901 -0.727518 10 1 0 0.059543 -2.959067 0.500274 11 1 0 -1.086792 -3.535465 -0.774303 12 1 0 1.643231 -2.359556 -0.885308 13 1 0 0.391317 1.177825 -1.057078 14 1 0 1.434754 0.061033 -0.088600 15 1 0 -0.160382 -0.542785 1.306927 16 1 0 -1.441296 0.484071 0.546165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381617 0.000000 3 C 2.409279 1.381024 0.000000 4 C 3.220874 2.802300 2.140801 0.000000 5 C 2.799427 2.777311 2.802304 1.381025 0.000000 6 C 2.134415 2.799430 3.220860 2.409280 1.381617 7 H 1.073862 2.128442 3.374339 4.104045 3.407305 8 H 2.109705 1.076827 2.108578 3.342977 3.144812 9 H 3.340687 3.144814 3.342998 2.108579 1.076827 10 H 2.413347 3.250801 3.461265 2.701192 2.119202 11 H 2.567862 3.407322 4.104046 3.374341 2.128443 12 H 1.074312 2.119204 2.701199 3.461311 3.250817 13 H 3.373160 2.126605 1.073863 2.563848 3.399145 14 H 2.707779 2.122129 1.074295 2.423206 3.259434 15 H 3.469293 3.259449 2.423201 1.074295 2.122131 16 H 4.096605 3.399126 2.563851 1.073863 2.126603 6 7 8 9 10 6 C 0.000000 7 H 2.567865 0.000000 8 H 3.340703 2.429892 0.000000 9 H 2.109704 3.730550 3.143433 0.000000 10 H 1.074312 2.974602 4.021879 3.049213 0.000000 11 H 1.073862 2.549055 3.730593 2.429895 1.808553 12 H 2.413343 1.808553 3.049214 4.021880 2.187994 13 H 4.096607 4.245702 2.424533 3.719834 4.432752 14 H 3.469246 3.761095 3.050212 4.028793 3.370309 15 H 2.707789 4.445620 4.028789 3.050212 2.556848 16 H 3.373158 4.947690 3.719784 2.424528 3.756305 11 12 13 14 15 11 H 0.000000 12 H 2.974577 0.000000 13 H 4.947714 3.756309 0.000000 14 H 4.445580 2.556845 1.809402 0.000000 15 H 3.761102 3.370395 2.975465 2.203758 0.000000 16 H 4.245702 4.432791 2.531829 2.975492 1.809402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067225 1.204915 0.178848 2 6 0 -1.388655 0.000111 -0.416127 3 6 0 -1.070383 -1.204362 0.179840 4 6 0 1.070417 -1.204341 0.179815 5 6 0 1.388656 0.000154 -0.416126 6 6 0 1.067190 1.204937 0.178873 7 1 0 -1.274550 2.123996 -0.336406 8 1 0 -1.571714 -0.000733 -1.477280 9 1 0 1.571719 -0.000662 -1.477278 10 1 0 1.093968 1.275468 1.250532 11 1 0 1.274505 2.124037 -0.336352 12 1 0 -1.094026 1.275475 1.250505 13 1 0 -1.265892 -2.121692 -0.343099 14 1 0 -1.101851 -1.281357 1.250910 15 1 0 1.101906 -1.281368 1.250883 16 1 0 1.265937 -2.121651 -0.343154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5417007 3.7624733 2.3853538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9416993987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000000 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602761903 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333662 -0.000835432 -0.000178558 2 6 0.001240505 0.000773323 0.000377983 3 6 -0.000670539 0.000705987 -0.001096342 4 6 -0.001252825 0.000485528 -0.000586858 5 6 -0.000019665 0.000296298 0.001480376 6 6 0.000183464 -0.000639624 -0.000630896 7 1 0.000058482 -0.000079714 -0.000070637 8 1 -0.000230025 -0.000310048 0.000692607 9 1 0.000768985 0.000068202 -0.000181446 10 1 -0.000120492 -0.000090392 0.000033268 11 1 -0.000035909 -0.000115275 0.000011726 12 1 0.000071953 -0.000017347 -0.000135118 13 1 0.000678600 0.000277423 -0.000094353 14 1 -0.000374034 -0.000347081 0.000118338 15 1 0.000264247 -0.000105678 -0.000440160 16 1 -0.000229083 -0.000066171 0.000700071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480376 RMS 0.000530688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083986 RMS 0.000313208 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22615 0.00584 0.01021 0.01400 0.01449 Eigenvalues --- 0.01979 0.04095 0.04467 0.05272 0.06256 Eigenvalues --- 0.06273 0.06419 0.06597 0.06763 0.07346 Eigenvalues --- 0.07867 0.08204 0.08277 0.08288 0.08666 Eigenvalues --- 0.09700 0.10056 0.14997 0.15011 0.15911 Eigenvalues --- 0.17266 0.19220 0.28442 0.34424 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34461 Eigenvalues --- 0.34489 0.34598 0.37274 0.38513 0.40691 Eigenvalues --- 0.41797 0.472111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.63204 -0.52382 -0.17382 -0.17382 0.17205 R10 D42 D4 A25 A1 1 0.17205 0.14062 -0.14061 -0.11931 -0.11930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05332 -0.17382 -0.00056 -0.22615 2 R2 -0.58138 0.63204 0.00000 0.00584 3 R3 0.00418 0.00370 -0.00002 0.01021 4 R4 0.00310 0.00237 0.00000 0.01400 5 R5 -0.05299 0.17205 -0.00030 0.01449 6 R6 0.00007 -0.02007 0.00000 0.01979 7 R7 0.58424 -0.52382 0.00000 0.04095 8 R8 -0.00401 0.00645 -0.00041 0.04467 9 R9 -0.00293 0.00253 0.00000 0.05272 10 R10 -0.05299 0.17205 0.00000 0.06256 11 R11 -0.00293 0.00253 0.00009 0.06273 12 R12 -0.00401 0.00645 0.00000 0.06419 13 R13 0.05332 -0.17382 0.00000 0.06597 14 R14 0.00007 -0.02007 0.00024 0.06763 15 R15 0.00310 0.00237 -0.00013 0.07346 16 R16 0.00418 0.00370 0.00000 0.07867 17 A1 0.10898 -0.11930 -0.00023 0.08204 18 A2 -0.04472 0.04242 0.00000 0.08277 19 A3 -0.01472 0.03079 -0.00012 0.08288 20 A4 0.04290 -0.00501 0.00000 0.08666 21 A5 0.00152 -0.05228 -0.00008 0.09700 22 A6 -0.02107 0.01854 0.00000 0.10056 23 A7 0.00025 0.05476 0.00000 0.14997 24 A8 -0.00691 -0.02394 0.00006 0.15011 25 A9 0.00694 -0.01802 0.00000 0.15911 26 A10 -0.11084 0.07675 -0.00043 0.17266 27 A11 0.04348 -0.03835 0.00000 0.19220 28 A12 0.01456 -0.00482 0.00174 0.28442 29 A13 -0.04297 0.00598 -0.00005 0.34424 30 A14 0.00078 0.01831 0.00000 0.34437 31 A15 0.02073 -0.00794 0.00000 0.34437 32 A16 -0.11083 0.07674 0.00003 0.34440 33 A17 0.00078 0.01831 0.00000 0.34441 34 A18 -0.04297 0.00598 0.00000 0.34441 35 A19 0.01456 -0.00483 -0.00023 0.34461 36 A20 0.04348 -0.03835 0.00006 0.34489 37 A21 0.02073 -0.00794 0.00000 0.34598 38 A22 0.00025 0.05476 -0.00133 0.37274 39 A23 0.00694 -0.01802 0.00000 0.38513 40 A24 -0.00691 -0.02394 0.00000 0.40691 41 A25 0.10898 -0.11931 0.00154 0.41797 42 A26 0.00152 -0.05228 -0.00069 0.47211 43 A27 0.04290 -0.00501 0.000001000.00000 44 A28 -0.01472 0.03079 0.000001000.00000 45 A29 -0.04472 0.04242 0.000001000.00000 46 A30 -0.02107 0.01854 0.000001000.00000 47 D1 0.05766 -0.03566 0.000001000.00000 48 D2 0.05541 -0.07058 0.000001000.00000 49 D3 0.16654 -0.10568 0.000001000.00000 50 D4 0.16428 -0.14061 0.000001000.00000 51 D5 -0.00408 0.08720 0.000001000.00000 52 D6 -0.00633 0.05227 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00333 0.00307 0.000001000.00000 55 D9 0.01273 -0.00334 0.000001000.00000 56 D10 -0.01273 0.00332 0.000001000.00000 57 D11 -0.01606 0.00640 0.000001000.00000 58 D12 0.00000 -0.00001 0.000001000.00000 59 D13 0.00333 -0.00308 0.000001000.00000 60 D14 0.00000 -0.00001 0.000001000.00000 61 D15 0.01606 -0.00641 0.000001000.00000 62 D16 0.05403 -0.06402 0.000001000.00000 63 D17 0.16392 -0.10681 0.000001000.00000 64 D18 -0.00710 0.00253 0.000001000.00000 65 D19 0.05351 -0.03031 0.000001000.00000 66 D20 0.16339 -0.07310 0.000001000.00000 67 D21 -0.00763 0.03624 0.000001000.00000 68 D22 0.00000 -0.00001 0.000001000.00000 69 D23 -0.00379 0.01360 0.000001000.00000 70 D24 0.01240 0.01021 0.000001000.00000 71 D25 -0.01240 -0.01022 0.000001000.00000 72 D26 -0.01620 0.00339 0.000001000.00000 73 D27 0.00000 -0.00001 0.000001000.00000 74 D28 0.00379 -0.01361 0.000001000.00000 75 D29 0.00000 -0.00001 0.000001000.00000 76 D30 0.01620 -0.00340 0.000001000.00000 77 D31 -0.05404 0.06403 0.000001000.00000 78 D32 -0.05351 0.03032 0.000001000.00000 79 D33 0.00710 -0.00252 0.000001000.00000 80 D34 0.00763 -0.03624 0.000001000.00000 81 D35 -0.16392 0.10682 0.000001000.00000 82 D36 -0.16339 0.07311 0.000001000.00000 83 D37 -0.05765 0.03566 0.000001000.00000 84 D38 0.00409 -0.08720 0.000001000.00000 85 D39 -0.16653 0.10568 0.000001000.00000 86 D40 -0.05541 0.07059 0.000001000.00000 87 D41 0.00634 -0.05226 0.000001000.00000 88 D42 -0.16428 0.14062 0.000001000.00000 RFO step: Lambda0=1.363668449D-06 Lambda=-3.56684921D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258475 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 0.00077 0.00000 0.00102 0.00102 2.61190 R2 4.03346 -0.00009 0.00000 0.00298 0.00298 4.03644 R3 2.02931 0.00010 0.00000 0.00017 0.00017 2.02947 R4 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R5 2.60976 -0.00020 0.00000 0.00011 0.00011 2.60987 R6 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R7 4.04553 0.00070 0.00000 0.00322 0.00322 4.04875 R8 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R9 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R10 2.60976 -0.00020 0.00000 0.00011 0.00011 2.60987 R11 2.03012 -0.00014 0.00000 -0.00038 -0.00038 2.02975 R12 2.02931 0.00009 0.00000 0.00015 0.00015 2.02946 R13 2.61088 0.00077 0.00000 0.00102 0.00102 2.61190 R14 2.03491 -0.00050 0.00000 -0.00072 -0.00072 2.03419 R15 2.03016 -0.00004 0.00000 -0.00008 -0.00008 2.03007 R16 2.02931 0.00010 0.00000 0.00016 0.00016 2.02947 A1 1.80561 -0.00012 0.00000 -0.00212 -0.00212 1.80349 A2 2.08839 0.00002 0.00000 0.00086 0.00085 2.08925 A3 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A4 1.76508 0.00015 0.00000 -0.00205 -0.00206 1.76302 A5 1.59573 0.00003 0.00000 0.00073 0.00073 1.59647 A6 2.00160 -0.00005 0.00000 0.00043 0.00043 2.00203 A7 2.11893 0.00108 0.00000 0.00286 0.00287 2.12179 A8 2.05398 -0.00054 0.00000 -0.00175 -0.00175 2.05223 A9 2.05302 -0.00058 0.00000 -0.00140 -0.00140 2.05162 A10 1.80333 -0.00018 0.00000 -0.00209 -0.00208 1.80125 A11 2.08624 0.00013 0.00000 0.00212 0.00212 2.08836 A12 2.07831 -0.00013 0.00000 -0.00111 -0.00112 2.07719 A13 1.75388 0.00050 0.00000 0.00195 0.00195 1.75583 A14 1.60010 -0.00027 0.00000 -0.00215 -0.00215 1.59795 A15 2.00309 -0.00003 0.00000 0.00006 0.00006 2.00315 A16 1.80334 -0.00018 0.00000 -0.00209 -0.00208 1.80125 A17 1.60010 -0.00027 0.00000 -0.00215 -0.00216 1.59794 A18 1.75389 0.00050 0.00000 0.00195 0.00195 1.75583 A19 2.07831 -0.00013 0.00000 -0.00111 -0.00111 2.07720 A20 2.08624 0.00013 0.00000 0.00212 0.00212 2.08835 A21 2.00309 -0.00003 0.00000 0.00006 0.00006 2.00314 A22 2.11893 0.00108 0.00000 0.00286 0.00287 2.12179 A23 2.05302 -0.00058 0.00000 -0.00140 -0.00140 2.05162 A24 2.05398 -0.00054 0.00000 -0.00175 -0.00175 2.05223 A25 1.80561 -0.00012 0.00000 -0.00212 -0.00212 1.80349 A26 1.59574 0.00003 0.00000 0.00073 0.00074 1.59647 A27 1.76507 0.00015 0.00000 -0.00206 -0.00206 1.76302 A28 2.07264 0.00000 0.00000 0.00053 0.00053 2.07317 A29 2.08840 0.00002 0.00000 0.00086 0.00086 2.08925 A30 2.00160 -0.00005 0.00000 0.00043 0.00043 2.00203 D1 1.13328 -0.00027 0.00000 0.00279 0.00279 1.13608 D2 -1.64275 -0.00002 0.00000 0.00400 0.00400 -1.63875 D3 3.07733 -0.00015 0.00000 -0.00085 -0.00085 3.07647 D4 0.30129 0.00010 0.00000 0.00036 0.00035 0.30165 D5 -0.59872 -0.00023 0.00000 0.00301 0.00301 -0.59571 D6 2.90843 0.00002 0.00000 0.00421 0.00421 2.91265 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -2.09522 0.00001 0.00000 -0.00041 -0.00041 -2.09563 D9 2.17196 0.00004 0.00000 -0.00077 -0.00077 2.17119 D10 -2.17191 -0.00004 0.00000 0.00078 0.00078 -2.17113 D11 2.01603 -0.00003 0.00000 0.00037 0.00037 2.01640 D12 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D13 2.09527 -0.00001 0.00000 0.00042 0.00042 2.09569 D14 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D15 -2.01598 0.00003 0.00000 -0.00036 -0.00036 -2.01633 D16 -1.13215 0.00030 0.00000 -0.00282 -0.00282 -1.13497 D17 -3.05967 -0.00026 0.00000 -0.00476 -0.00476 -3.06444 D18 0.60557 -0.00018 0.00000 -0.00701 -0.00701 0.59856 D19 1.64407 0.00006 0.00000 -0.00409 -0.00410 1.63998 D20 -0.28345 -0.00050 0.00000 -0.00604 -0.00604 -0.28949 D21 -2.90139 -0.00042 0.00000 -0.00829 -0.00829 -2.90968 D22 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D23 2.10207 -0.00025 0.00000 -0.00214 -0.00214 2.09993 D24 -2.16397 -0.00028 0.00000 -0.00232 -0.00232 -2.16628 D25 2.16402 0.00028 0.00000 0.00233 0.00232 2.16635 D26 -2.01712 0.00003 0.00000 0.00018 0.00018 -2.01694 D27 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D28 -2.10201 0.00025 0.00000 0.00215 0.00215 -2.09986 D29 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D30 2.01718 -0.00003 0.00000 -0.00017 -0.00017 2.01701 D31 1.13213 -0.00030 0.00000 0.00281 0.00281 1.13494 D32 -1.64410 -0.00006 0.00000 0.00409 0.00409 -1.64001 D33 -0.60559 0.00018 0.00000 0.00701 0.00701 -0.59859 D34 2.90136 0.00042 0.00000 0.00829 0.00828 2.90965 D35 3.05965 0.00026 0.00000 0.00476 0.00476 3.06441 D36 0.28342 0.00050 0.00000 0.00604 0.00604 0.28947 D37 -1.13331 0.00027 0.00000 -0.00280 -0.00280 -1.13610 D38 0.59870 0.00023 0.00000 -0.00301 -0.00301 0.59569 D39 -3.07735 0.00015 0.00000 0.00085 0.00085 -3.07649 D40 1.64273 0.00002 0.00000 -0.00400 -0.00401 1.63872 D41 -2.90845 -0.00002 0.00000 -0.00422 -0.00422 -2.91267 D42 -0.30131 -0.00010 0.00000 -0.00036 -0.00036 -0.30167 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.009781 0.001800 NO RMS Displacement 0.002585 0.001200 NO Predicted change in Energy=-1.715788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885057 -2.114756 -1.604907 2 6 0 0.606879 -0.783254 -1.850025 3 6 0 0.684896 0.167455 -0.851298 4 6 0 -0.865901 -0.419609 0.505428 5 6 0 -1.400576 -1.543223 -0.093742 6 6 0 -0.660986 -2.700046 -0.252264 7 1 0 0.757001 -2.838151 -2.388278 8 1 0 0.008591 -0.549872 -2.713924 9 1 0 -2.256493 -1.407397 -0.732253 10 1 0 0.058912 -2.961064 0.501173 11 1 0 -1.086027 -3.535899 -0.775768 12 1 0 1.644877 -2.360695 -0.886409 13 1 0 0.393677 1.180298 -1.057924 14 1 0 1.433148 0.061095 -0.088088 15 1 0 -0.159865 -0.541912 1.305577 16 1 0 -1.443171 0.484943 0.549012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382159 0.000000 3 C 2.411738 1.381082 0.000000 4 C 3.223801 2.801692 2.142504 0.000000 5 C 2.798998 2.773438 2.801697 1.381083 0.000000 6 C 2.135991 2.799002 3.223786 2.411738 1.382158 7 H 1.073950 2.129519 3.376562 4.105690 3.405418 8 H 2.108786 1.076447 2.107444 3.338553 3.136535 9 H 3.336348 3.136537 3.338577 2.107445 1.076447 10 H 2.415435 3.251347 3.465352 2.704495 2.119977 11 H 2.567546 3.405438 4.105691 3.376564 2.129521 12 H 1.074267 2.119980 2.704503 3.465405 3.251364 13 H 3.376097 2.128008 1.073944 2.567160 3.400965 14 H 2.708407 2.121336 1.074097 2.422595 3.256357 15 H 3.469383 3.256373 2.422588 1.074097 2.121339 16 H 4.101031 3.400943 2.567165 1.073944 2.128005 6 7 8 9 10 6 C 0.000000 7 H 2.567550 0.000000 8 H 3.336368 2.429482 0.000000 9 H 2.108785 3.724328 3.129373 0.000000 10 H 1.074267 2.975124 4.019108 3.048986 0.000000 11 H 1.073950 2.546329 3.724378 2.429487 1.808839 12 H 2.415430 1.808839 3.048987 4.019108 2.191144 13 H 4.101033 4.248503 2.425720 3.718283 4.437762 14 H 3.469329 3.762137 3.049206 4.023042 3.371824 15 H 2.708419 4.444988 4.023038 3.049207 2.558755 16 H 3.376094 4.950897 3.718227 2.425713 3.759456 11 12 13 14 15 11 H 0.000000 12 H 2.975093 0.000000 13 H 4.950924 3.759462 0.000000 14 H 4.444942 2.558752 1.809337 0.000000 15 H 3.762145 3.371923 2.976333 2.200820 0.000000 16 H 4.248502 4.437807 2.537671 2.976366 1.809336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068014 1.206119 0.178898 2 6 0 -1.386719 -0.000124 -0.415887 3 6 0 -1.071234 -1.205617 0.179635 4 6 0 1.071270 -1.205594 0.179607 5 6 0 1.386719 -0.000077 -0.415886 6 6 0 1.067976 1.206142 0.178927 7 1 0 -1.273189 2.124935 -0.337869 8 1 0 -1.564685 -0.000767 -1.477520 9 1 0 1.564688 -0.000687 -1.477519 10 1 0 1.095541 1.277750 1.250451 11 1 0 1.273140 2.124980 -0.337806 12 1 0 -1.095603 1.277762 1.250419 13 1 0 -1.268811 -2.123564 -0.341604 14 1 0 -1.100380 -1.280986 1.250688 15 1 0 1.100440 -1.281000 1.250656 16 1 0 1.268860 -2.123519 -0.341668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347808 3.7649187 2.3842826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9024333359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 0.000000 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602784194 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000752367 -0.000232560 0.000275161 2 6 0.001480935 0.000682941 0.000218689 3 6 -0.000438593 0.000011204 -0.001135023 4 6 -0.001023905 -0.000210374 -0.000623029 5 6 -0.000141330 0.000069042 0.001637964 6 6 0.000380399 0.000196213 -0.000715733 7 1 0.000115674 0.000113557 -0.000084529 8 1 -0.000207004 -0.000172460 0.000296932 9 1 0.000350574 0.000038644 -0.000190902 10 1 -0.000146321 -0.000119246 0.000099530 11 1 -0.000128116 0.000021500 0.000128471 12 1 0.000145412 -0.000008545 -0.000155654 13 1 0.000468664 0.000063687 -0.000159802 14 1 -0.000137472 -0.000202143 0.000153450 15 1 0.000227599 -0.000064262 -0.000166017 16 1 -0.000194150 -0.000187198 0.000420493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637964 RMS 0.000476815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928121 RMS 0.000221060 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22577 0.00584 0.01392 0.01404 0.01563 Eigenvalues --- 0.01980 0.04081 0.04117 0.05268 0.06264 Eigenvalues --- 0.06278 0.06413 0.06588 0.06766 0.07317 Eigenvalues --- 0.07866 0.08113 0.08271 0.08288 0.08664 Eigenvalues --- 0.09687 0.10052 0.14997 0.15011 0.15879 Eigenvalues --- 0.17962 0.19222 0.27466 0.34423 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34477 Eigenvalues --- 0.34499 0.34598 0.37128 0.38505 0.40695 Eigenvalues --- 0.41662 0.469741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 R1 1 0.60019 -0.56516 0.17641 0.17641 -0.17423 R13 D42 D4 A1 A25 1 -0.17423 0.13792 -0.13789 -0.10839 -0.10838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 -0.17423 -0.00084 -0.22577 2 R2 -0.58166 0.60019 0.00000 0.00584 3 R3 0.00417 0.00380 0.00032 0.01392 4 R4 0.00308 0.00243 0.00000 0.01404 5 R5 -0.05303 0.17641 0.00021 0.01563 6 R6 0.00006 -0.01837 0.00000 0.01980 7 R7 0.58401 -0.56516 0.00000 0.04081 8 R8 -0.00402 0.00679 -0.00024 0.04117 9 R9 -0.00294 0.00343 0.00000 0.05268 10 R10 -0.05303 0.17641 0.00000 0.06264 11 R11 -0.00294 0.00343 0.00001 0.06278 12 R12 -0.00402 0.00679 0.00000 0.06413 13 R13 0.05329 -0.17423 0.00000 0.06588 14 R14 0.00006 -0.01837 -0.00006 0.06766 15 R15 0.00308 0.00243 -0.00009 0.07317 16 R16 0.00417 0.00380 0.00000 0.07866 17 A1 0.10912 -0.10839 -0.00015 0.08113 18 A2 -0.04437 0.03881 0.00000 0.08271 19 A3 -0.01458 0.02713 0.00001 0.08288 20 A4 0.04293 0.00592 0.00000 0.08664 21 A5 0.00125 -0.05374 -0.00005 0.09687 22 A6 -0.02094 0.01440 0.00001 0.10052 23 A7 0.00018 0.04554 0.00000 0.14997 24 A8 -0.00688 -0.01866 0.00002 0.15011 25 A9 0.00693 -0.01510 0.00000 0.15879 26 A10 -0.11064 0.08924 -0.00056 0.17962 27 A11 0.04349 -0.04738 0.00000 0.19222 28 A12 0.01427 -0.00267 0.00098 0.27466 29 A13 -0.04287 0.00042 0.00000 0.34423 30 A14 0.00057 0.03138 0.00000 0.34437 31 A15 0.02062 -0.01057 0.00000 0.34437 32 A16 -0.11063 0.08923 -0.00001 0.34440 33 A17 0.00057 0.03140 0.00000 0.34441 34 A18 -0.04288 0.00041 0.00000 0.34441 35 A19 0.01427 -0.00268 0.00004 0.34477 36 A20 0.04349 -0.04736 -0.00006 0.34499 37 A21 0.02062 -0.01057 0.00000 0.34598 38 A22 0.00018 0.04554 -0.00044 0.37128 39 A23 0.00693 -0.01510 0.00000 0.38505 40 A24 -0.00688 -0.01866 0.00000 0.40695 41 A25 0.10912 -0.10838 0.00060 0.41662 42 A26 0.00124 -0.05375 -0.00123 0.46974 43 A27 0.04293 0.00593 0.000001000.00000 44 A28 -0.01458 0.02714 0.000001000.00000 45 A29 -0.04437 0.03880 0.000001000.00000 46 A30 -0.02094 0.01440 0.000001000.00000 47 D1 0.05721 -0.05506 0.000001000.00000 48 D2 0.05512 -0.08745 0.000001000.00000 49 D3 0.16638 -0.10550 0.000001000.00000 50 D4 0.16428 -0.13789 0.000001000.00000 51 D5 -0.00440 0.06433 0.000001000.00000 52 D6 -0.00649 0.03193 0.000001000.00000 53 D7 0.00000 -0.00004 0.000001000.00000 54 D8 -0.00339 0.00531 0.000001000.00000 55 D9 0.01260 0.00207 0.000001000.00000 56 D10 -0.01259 -0.00216 0.000001000.00000 57 D11 -0.01599 0.00319 0.000001000.00000 58 D12 0.00000 -0.00004 0.000001000.00000 59 D13 0.00340 -0.00540 0.000001000.00000 60 D14 0.00000 -0.00005 0.000001000.00000 61 D15 0.01599 -0.00329 0.000001000.00000 62 D16 0.05422 -0.04518 0.000001000.00000 63 D17 0.16424 -0.08583 0.000001000.00000 64 D18 -0.00685 0.04488 0.000001000.00000 65 D19 0.05355 -0.01352 0.000001000.00000 66 D20 0.16356 -0.05417 0.000001000.00000 67 D21 -0.00753 0.07654 0.000001000.00000 68 D22 0.00000 -0.00004 0.000001000.00000 69 D23 -0.00364 0.02125 0.000001000.00000 70 D24 0.01248 0.01739 0.000001000.00000 71 D25 -0.01248 -0.01747 0.000001000.00000 72 D26 -0.01612 0.00382 0.000001000.00000 73 D27 0.00000 -0.00004 0.000001000.00000 74 D28 0.00364 -0.02133 0.000001000.00000 75 D29 0.00000 -0.00005 0.000001000.00000 76 D30 0.01612 -0.00391 0.000001000.00000 77 D31 -0.05423 0.04522 0.000001000.00000 78 D32 -0.05355 0.01356 0.000001000.00000 79 D33 0.00684 -0.04485 0.000001000.00000 80 D34 0.00752 -0.07651 0.000001000.00000 81 D35 -0.16424 0.08585 0.000001000.00000 82 D36 -0.16356 0.05419 0.000001000.00000 83 D37 -0.05720 0.05509 0.000001000.00000 84 D38 0.00441 -0.06429 0.000001000.00000 85 D39 -0.16637 0.10553 0.000001000.00000 86 D40 -0.05511 0.08749 0.000001000.00000 87 D41 0.00650 -0.03190 0.000001000.00000 88 D42 -0.16428 0.13792 0.000001000.00000 RFO step: Lambda0=3.149807335D-06 Lambda=-2.18438718D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222290 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00003 0.00000 -0.00139 -0.00139 2.61052 R2 4.03644 0.00000 0.00000 0.00996 0.00996 4.04640 R3 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 R4 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R5 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R6 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03431 R7 4.04875 0.00093 0.00000 0.00480 0.00480 4.05354 R8 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R9 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 R10 2.60987 -0.00071 0.00000 -0.00080 -0.00080 2.60907 R11 2.02975 0.00003 0.00000 0.00025 0.00025 2.03000 R12 2.02946 -0.00004 0.00000 -0.00025 -0.00025 2.02921 R13 2.61190 0.00003 0.00000 -0.00139 -0.00139 2.61051 R14 2.03419 -0.00016 0.00000 0.00012 0.00012 2.03431 R15 2.03007 0.00000 0.00000 0.00005 0.00005 2.03012 R16 2.02947 -0.00003 0.00000 -0.00022 -0.00022 2.02925 A1 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80230 A2 2.08925 -0.00013 0.00000 -0.00029 -0.00029 2.08896 A3 2.07317 0.00000 0.00000 0.00121 0.00120 2.07438 A4 1.76302 0.00017 0.00000 -0.00182 -0.00182 1.76120 A5 1.59647 -0.00005 0.00000 -0.00056 -0.00056 1.59591 A6 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 A7 2.12179 0.00031 0.00000 0.00045 0.00045 2.12224 A8 2.05223 -0.00020 0.00000 -0.00104 -0.00104 2.05119 A9 2.05162 -0.00018 0.00000 -0.00020 -0.00020 2.05142 A10 1.80125 0.00003 0.00000 -0.00023 -0.00023 1.80102 A11 2.08836 -0.00003 0.00000 0.00082 0.00082 2.08918 A12 2.07719 -0.00006 0.00000 -0.00080 -0.00080 2.07639 A13 1.75583 0.00040 0.00000 0.00312 0.00312 1.75895 A14 1.59795 -0.00029 0.00000 -0.00385 -0.00385 1.59410 A15 2.00315 0.00002 0.00000 0.00035 0.00036 2.00350 A16 1.80125 0.00003 0.00000 -0.00023 -0.00023 1.80102 A17 1.59794 -0.00029 0.00000 -0.00385 -0.00385 1.59409 A18 1.75583 0.00040 0.00000 0.00312 0.00312 1.75896 A19 2.07720 -0.00006 0.00000 -0.00079 -0.00080 2.07640 A20 2.08835 -0.00003 0.00000 0.00081 0.00081 2.08917 A21 2.00314 0.00002 0.00000 0.00035 0.00036 2.00350 A22 2.12179 0.00031 0.00000 0.00045 0.00045 2.12224 A23 2.05162 -0.00018 0.00000 -0.00020 -0.00020 2.05142 A24 2.05223 -0.00020 0.00000 -0.00104 -0.00104 2.05119 A25 1.80349 0.00014 0.00000 -0.00119 -0.00119 1.80229 A26 1.59647 -0.00005 0.00000 -0.00056 -0.00055 1.59592 A27 1.76302 0.00017 0.00000 -0.00183 -0.00183 1.76119 A28 2.07317 0.00000 0.00000 0.00120 0.00120 2.07437 A29 2.08925 -0.00013 0.00000 -0.00028 -0.00029 2.08897 A30 2.00203 0.00000 0.00000 0.00098 0.00098 2.00301 D1 1.13608 -0.00032 0.00000 0.00098 0.00098 1.13706 D2 -1.63875 -0.00005 0.00000 0.00347 0.00347 -1.63528 D3 3.07647 -0.00007 0.00000 -0.00226 -0.00226 3.07421 D4 0.30165 0.00020 0.00000 0.00023 0.00023 0.30188 D5 -0.59571 -0.00035 0.00000 0.00196 0.00196 -0.59375 D6 2.91265 -0.00008 0.00000 0.00445 0.00445 2.91710 D7 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D8 -2.09563 -0.00001 0.00000 -0.00088 -0.00087 -2.09650 D9 2.17119 -0.00001 0.00000 -0.00154 -0.00154 2.16966 D10 -2.17113 0.00001 0.00000 0.00157 0.00157 -2.16956 D11 2.01640 0.00000 0.00000 0.00068 0.00068 2.01708 D12 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D13 2.09569 0.00001 0.00000 0.00091 0.00091 2.09660 D14 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D15 -2.01633 0.00000 0.00000 -0.00064 -0.00064 -2.01698 D16 -1.13497 0.00038 0.00000 -0.00149 -0.00149 -1.13646 D17 -3.06444 -0.00012 0.00000 -0.00558 -0.00558 -3.07002 D18 0.59856 0.00003 0.00000 -0.00646 -0.00646 0.59210 D19 1.63998 0.00011 0.00000 -0.00414 -0.00414 1.63583 D20 -0.28949 -0.00039 0.00000 -0.00823 -0.00823 -0.29772 D21 -2.90968 -0.00024 0.00000 -0.00912 -0.00912 -2.91880 D22 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D23 2.09993 -0.00014 0.00000 -0.00196 -0.00195 2.09797 D24 -2.16628 -0.00014 0.00000 -0.00207 -0.00207 -2.16835 D25 2.16635 0.00014 0.00000 0.00210 0.00211 2.16845 D26 -2.01694 0.00000 0.00000 0.00013 0.00014 -2.01681 D27 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D28 -2.09986 0.00014 0.00000 0.00199 0.00199 -2.09787 D29 0.00004 0.00000 0.00000 0.00002 0.00002 0.00005 D30 2.01701 0.00000 0.00000 -0.00010 -0.00010 2.01691 D31 1.13494 -0.00038 0.00000 0.00147 0.00147 1.13641 D32 -1.64001 -0.00011 0.00000 0.00413 0.00413 -1.63588 D33 -0.59859 -0.00003 0.00000 0.00645 0.00645 -0.59214 D34 2.90965 0.00024 0.00000 0.00911 0.00911 2.91876 D35 3.06441 0.00012 0.00000 0.00557 0.00557 3.06998 D36 0.28947 0.00039 0.00000 0.00822 0.00822 0.29769 D37 -1.13610 0.00032 0.00000 -0.00100 -0.00100 -1.13710 D38 0.59569 0.00035 0.00000 -0.00197 -0.00198 0.59371 D39 -3.07649 0.00007 0.00000 0.00225 0.00225 -3.07425 D40 1.63872 0.00005 0.00000 -0.00349 -0.00349 1.63523 D41 -2.91267 0.00008 0.00000 -0.00446 -0.00446 -2.91714 D42 -0.30167 -0.00020 0.00000 -0.00024 -0.00024 -0.30191 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.007568 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-9.354694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887322 -2.113438 -1.605911 2 6 0 0.607477 -0.782964 -1.850580 3 6 0 0.685284 0.167967 -0.852636 4 6 0 -0.867362 -0.419785 0.505689 5 6 0 -1.401228 -1.543410 -0.093204 6 6 0 -0.662526 -2.700170 -0.249917 7 1 0 0.757181 -2.836975 -2.388647 8 1 0 0.005906 -0.551514 -2.712800 9 1 0 -2.254680 -1.407354 -0.735068 10 1 0 0.057846 -2.961252 0.503083 11 1 0 -1.086820 -3.535112 -0.775241 12 1 0 1.646752 -2.359787 -0.887101 13 1 0 0.397682 1.181559 -1.059970 14 1 0 1.430912 0.058921 -0.087055 15 1 0 -0.157972 -0.542492 1.302981 16 1 0 -1.445758 0.483719 0.552688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381425 0.000000 3 C 2.411027 1.380658 0.000000 4 C 3.225868 2.803399 2.145043 0.000000 5 C 2.801906 2.775166 2.803406 1.380659 0.000000 6 C 2.141262 2.801911 3.225845 2.411027 1.381424 7 H 1.073833 2.128588 3.375526 4.105986 3.406038 8 H 2.107535 1.076513 2.106992 3.337456 3.134671 9 H 3.336030 3.134672 3.337491 2.106993 1.076513 10 H 2.419643 3.253730 3.467516 2.704639 2.120079 11 H 2.570682 3.406070 4.105988 3.375530 2.128592 12 H 1.074295 2.120083 2.704653 3.467598 3.253756 13 H 3.375619 2.128010 1.073811 2.572144 3.405315 14 H 2.705838 2.120575 1.074229 2.421274 3.254001 15 H 3.467299 3.254026 2.421264 1.074229 2.120580 16 H 4.104635 3.405283 2.572153 1.073811 2.128006 6 7 8 9 10 6 C 0.000000 7 H 2.570690 0.000000 8 H 3.336063 2.427513 0.000000 9 H 2.107533 3.721484 3.123160 0.000000 10 H 1.074295 2.977686 4.018885 3.048835 0.000000 11 H 1.073833 2.547707 3.721564 2.427522 1.809333 12 H 2.419635 1.809333 3.048836 4.018882 2.195221 13 H 4.104637 4.247733 2.426701 3.720626 4.440891 14 H 3.467217 3.759981 3.049231 4.019139 3.369721 15 H 2.705853 4.441877 4.019134 3.049232 2.556719 16 H 3.375615 4.952918 3.720543 2.426691 3.759137 11 12 13 14 15 11 H 0.000000 12 H 2.977636 0.000000 13 H 4.952959 3.759148 0.000000 14 H 4.441807 2.556718 1.809543 0.000000 15 H 3.759992 3.369874 2.977355 2.195097 0.000000 16 H 4.247733 4.440961 2.546746 2.977407 1.809543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070660 1.205611 0.179124 2 6 0 -1.387583 -0.000153 -0.415878 3 6 0 -1.072493 -1.205415 0.179335 4 6 0 1.072550 -1.205379 0.179290 5 6 0 1.387583 -0.000079 -0.415878 6 6 0 1.070602 1.205647 0.179169 7 1 0 -1.273892 2.124003 -0.338922 8 1 0 -1.561579 -0.000148 -1.478237 9 1 0 1.561581 -0.000026 -1.478236 10 1 0 1.097563 1.277873 1.250694 11 1 0 1.273815 2.124073 -0.338824 12 1 0 -1.097658 1.277892 1.250645 13 1 0 -1.273334 -2.123730 -0.339732 14 1 0 -1.097502 -1.278826 1.250761 15 1 0 1.097595 -1.278847 1.250711 16 1 0 1.273412 -2.123659 -0.339831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369901 3.7574875 2.3819949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8581771548 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000000 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792519 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000777288 -0.000570154 0.000363602 2 6 0.000834232 0.000443292 0.000028494 3 6 -0.000395224 0.000154421 -0.000325572 4 6 -0.000340693 0.000175108 -0.000373317 5 6 -0.000189656 0.000055901 0.000924296 6 6 0.000596524 -0.000050054 -0.000838230 7 1 0.000173697 0.000003357 -0.000080512 8 1 0.000075681 -0.000030460 0.000163415 9 1 0.000158290 0.000000799 0.000091123 10 1 -0.000156935 -0.000099474 0.000033352 11 1 -0.000083578 -0.000093645 0.000144087 12 1 0.000077336 -0.000010344 -0.000171521 13 1 0.000225233 0.000092215 -0.000059072 14 1 0.000004794 0.000000485 -0.000109957 15 1 -0.000101028 -0.000040048 -0.000017483 16 1 -0.000101383 -0.000031399 0.000227293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924296 RMS 0.000317614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504415 RMS 0.000153477 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21990 0.00584 0.01406 0.01540 0.01982 Eigenvalues --- 0.02667 0.03787 0.04074 0.05261 0.06237 Eigenvalues --- 0.06274 0.06411 0.06580 0.06680 0.07283 Eigenvalues --- 0.07862 0.07887 0.08273 0.08273 0.08670 Eigenvalues --- 0.09697 0.10036 0.14985 0.14989 0.15468 Eigenvalues --- 0.15866 0.19219 0.24302 0.34421 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34485 Eigenvalues --- 0.34495 0.34598 0.36460 0.38513 0.40699 Eigenvalues --- 0.40871 0.451321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.62445 -0.54800 -0.18079 -0.18078 0.17266 R13 D42 D4 A1 A25 1 0.17265 -0.11606 0.11592 0.10556 0.10554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.17266 0.00062 -0.21990 2 R2 -0.58225 -0.54800 0.00000 0.00584 3 R3 0.00413 -0.00420 0.00000 0.01406 4 R4 0.00305 -0.00249 -0.00011 0.01540 5 R5 -0.05311 -0.18079 0.00000 0.01982 6 R6 0.00003 0.01825 -0.00002 0.02667 7 R7 0.58335 0.62445 -0.00015 0.03787 8 R8 -0.00406 -0.00740 0.00000 0.04074 9 R9 -0.00298 -0.00350 0.00000 0.05261 10 R10 -0.05311 -0.18078 0.00001 0.06237 11 R11 -0.00298 -0.00350 0.00000 0.06274 12 R12 -0.00406 -0.00740 0.00000 0.06411 13 R13 0.05324 0.17265 0.00000 0.06580 14 R14 0.00003 0.01825 -0.00019 0.06680 15 R15 0.00305 -0.00249 -0.00003 0.07283 16 R16 0.00413 -0.00420 0.00000 0.07862 17 A1 0.10956 0.10556 -0.00015 0.07887 18 A2 -0.04407 -0.04018 0.00008 0.08273 19 A3 -0.01438 -0.01984 0.00000 0.08273 20 A4 0.04291 -0.01156 0.00000 0.08670 21 A5 0.00076 0.04445 0.00003 0.09697 22 A6 -0.02079 -0.01057 0.00002 0.10036 23 A7 0.00007 -0.03270 0.00000 0.14985 24 A8 -0.00688 0.01317 0.00010 0.14989 25 A9 0.00691 0.01208 0.00048 0.15468 26 A10 -0.11026 -0.09338 0.00000 0.15866 27 A11 0.04371 0.05271 0.00000 0.19219 28 A12 0.01401 -0.00036 0.00089 0.24302 29 A13 -0.04279 0.01667 -0.00002 0.34421 30 A14 0.00008 -0.05281 0.00000 0.34437 31 A15 0.02054 0.01178 0.00000 0.34437 32 A16 -0.11026 -0.09336 -0.00001 0.34440 33 A17 0.00008 -0.05286 0.00000 0.34441 34 A18 -0.04280 0.01671 0.00000 0.34441 35 A19 0.01401 -0.00033 -0.00012 0.34485 36 A20 0.04371 0.05267 0.00005 0.34495 37 A21 0.02054 0.01178 0.00000 0.34598 38 A22 0.00007 -0.03270 -0.00053 0.36460 39 A23 0.00691 0.01208 0.00000 0.38513 40 A24 -0.00688 0.01317 0.00000 0.40699 41 A25 0.10956 0.10554 -0.00043 0.40871 42 A26 0.00075 0.04449 0.00028 0.45132 43 A27 0.04290 -0.01161 0.000001000.00000 44 A28 -0.01437 -0.01987 0.000001000.00000 45 A29 -0.04407 -0.04014 0.000001000.00000 46 A30 -0.02079 -0.01056 0.000001000.00000 47 D1 0.05644 0.05549 0.000001000.00000 48 D2 0.05471 0.07523 0.000001000.00000 49 D3 0.16585 0.09618 0.000001000.00000 50 D4 0.16413 0.11592 0.000001000.00000 51 D5 -0.00506 -0.05373 0.000001000.00000 52 D6 -0.00679 -0.03399 0.000001000.00000 53 D7 0.00000 0.00020 0.000001000.00000 54 D8 -0.00342 -0.00940 0.000001000.00000 55 D9 0.01258 -0.00722 0.000001000.00000 56 D10 -0.01258 0.00762 0.000001000.00000 57 D11 -0.01600 -0.00198 0.000001000.00000 58 D12 0.00000 0.00021 0.000001000.00000 59 D13 0.00342 0.00981 0.000001000.00000 60 D14 0.00000 0.00022 0.000001000.00000 61 D15 0.01600 0.00240 0.000001000.00000 62 D16 0.05504 0.04523 0.000001000.00000 63 D17 0.16487 0.06518 0.000001000.00000 64 D18 -0.00622 -0.07348 0.000001000.00000 65 D19 0.05398 0.02570 0.000001000.00000 66 D20 0.16381 0.04565 0.000001000.00000 67 D21 -0.00728 -0.09300 0.000001000.00000 68 D22 0.00000 0.00019 0.000001000.00000 69 D23 -0.00342 -0.03046 0.000001000.00000 70 D24 0.01264 -0.02818 0.000001000.00000 71 D25 -0.01265 0.02857 0.000001000.00000 72 D26 -0.01607 -0.00207 0.000001000.00000 73 D27 0.00000 0.00020 0.000001000.00000 74 D28 0.00342 0.03086 0.000001000.00000 75 D29 0.00000 0.00021 0.000001000.00000 76 D30 0.01606 0.00249 0.000001000.00000 77 D31 -0.05505 -0.04541 0.000001000.00000 78 D32 -0.05398 -0.02587 0.000001000.00000 79 D33 0.00622 0.07333 0.000001000.00000 80 D34 0.00728 0.09286 0.000001000.00000 81 D35 -0.16487 -0.06530 0.000001000.00000 82 D36 -0.16381 -0.04577 0.000001000.00000 83 D37 -0.05643 -0.05567 0.000001000.00000 84 D38 0.00507 0.05358 0.000001000.00000 85 D39 -0.16584 -0.09631 0.000001000.00000 86 D40 -0.05471 -0.07542 0.000001000.00000 87 D41 0.00679 0.03383 0.000001000.00000 88 D42 -0.16412 -0.11606 0.000001000.00000 RFO step: Lambda0=1.734571823D-06 Lambda=-8.58762672D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142467 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00042 0.00000 0.00027 0.00027 2.61079 R2 4.04640 -0.00020 0.00000 0.00035 0.00035 4.04675 R3 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 R4 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R5 2.60907 -0.00008 0.00000 0.00069 0.00069 2.60975 R6 2.03431 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R7 4.05354 0.00050 0.00000 -0.00159 -0.00159 4.05195 R8 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R9 2.03000 -0.00008 0.00000 -0.00013 -0.00013 2.02987 R10 2.60907 -0.00008 0.00000 0.00069 0.00069 2.60976 R11 2.03000 -0.00008 0.00000 -0.00013 -0.00013 2.02987 R12 2.02921 0.00004 0.00000 0.00012 0.00012 2.02933 R13 2.61051 0.00042 0.00000 0.00027 0.00027 2.61078 R14 2.03431 -0.00018 0.00000 -0.00015 -0.00015 2.03417 R15 2.03012 -0.00006 0.00000 -0.00013 -0.00013 2.02999 R16 2.02925 0.00004 0.00000 0.00009 0.00009 2.02934 A1 1.80230 0.00006 0.00000 0.00040 0.00040 1.80270 A2 2.08896 -0.00005 0.00000 -0.00010 -0.00010 2.08886 A3 2.07438 -0.00001 0.00000 0.00021 0.00021 2.07459 A4 1.76120 0.00017 0.00000 0.00076 0.00076 1.76196 A5 1.59591 -0.00003 0.00000 -0.00066 -0.00065 1.59525 A6 2.00301 -0.00005 0.00000 -0.00040 -0.00040 2.00261 A7 2.12224 0.00039 0.00000 0.00124 0.00124 2.12348 A8 2.05119 -0.00019 0.00000 -0.00038 -0.00038 2.05081 A9 2.05142 -0.00023 0.00000 -0.00051 -0.00051 2.05091 A10 1.80102 -0.00003 0.00000 0.00074 0.00074 1.80176 A11 2.08918 0.00001 0.00000 0.00008 0.00008 2.08925 A12 2.07639 -0.00006 0.00000 -0.00070 -0.00070 2.07569 A13 1.75895 0.00025 0.00000 0.00180 0.00180 1.76074 A14 1.59410 -0.00007 0.00000 -0.00032 -0.00032 1.59378 A15 2.00350 -0.00002 0.00000 -0.00055 -0.00055 2.00295 A16 1.80102 -0.00003 0.00000 0.00075 0.00075 1.80177 A17 1.59409 -0.00007 0.00000 -0.00032 -0.00032 1.59377 A18 1.75896 0.00025 0.00000 0.00180 0.00180 1.76076 A19 2.07640 -0.00006 0.00000 -0.00070 -0.00070 2.07570 A20 2.08917 0.00001 0.00000 0.00008 0.00007 2.08924 A21 2.00350 -0.00002 0.00000 -0.00055 -0.00055 2.00295 A22 2.12224 0.00039 0.00000 0.00124 0.00124 2.12348 A23 2.05142 -0.00023 0.00000 -0.00051 -0.00051 2.05091 A24 2.05119 -0.00019 0.00000 -0.00039 -0.00039 2.05081 A25 1.80229 0.00006 0.00000 0.00040 0.00040 1.80269 A26 1.59592 -0.00003 0.00000 -0.00065 -0.00065 1.59527 A27 1.76119 0.00017 0.00000 0.00075 0.00075 1.76194 A28 2.07437 -0.00001 0.00000 0.00021 0.00021 2.07458 A29 2.08897 -0.00005 0.00000 -0.00009 -0.00009 2.08888 A30 2.00301 -0.00005 0.00000 -0.00040 -0.00040 2.00261 D1 1.13706 -0.00023 0.00000 -0.00197 -0.00197 1.13509 D2 -1.63528 -0.00008 0.00000 -0.00291 -0.00291 -1.63819 D3 3.07421 0.00000 0.00000 -0.00079 -0.00079 3.07342 D4 0.30188 0.00015 0.00000 -0.00174 -0.00174 0.30014 D5 -0.59375 -0.00023 0.00000 -0.00150 -0.00150 -0.59525 D6 2.91710 -0.00008 0.00000 -0.00244 -0.00244 2.91465 D7 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D8 -2.09650 0.00001 0.00000 -0.00006 -0.00006 -2.09657 D9 2.16966 0.00004 0.00000 0.00040 0.00040 2.17006 D10 -2.16956 -0.00004 0.00000 -0.00034 -0.00034 -2.16989 D11 2.01708 -0.00003 0.00000 -0.00043 -0.00043 2.01665 D12 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D13 2.09660 -0.00001 0.00000 0.00013 0.00013 2.09673 D14 0.00005 0.00000 0.00000 0.00004 0.00004 0.00009 D15 -2.01698 0.00003 0.00000 0.00050 0.00050 -2.01647 D16 -1.13646 0.00027 0.00000 0.00176 0.00176 -1.13469 D17 -3.07002 -0.00002 0.00000 -0.00103 -0.00103 -3.07104 D18 0.59210 0.00016 0.00000 0.00160 0.00160 0.59370 D19 1.63583 0.00014 0.00000 0.00273 0.00273 1.63857 D20 -0.29772 -0.00016 0.00000 -0.00006 -0.00006 -0.29778 D21 -2.91880 0.00002 0.00000 0.00257 0.00257 -2.91623 D22 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D23 2.09797 -0.00009 0.00000 -0.00066 -0.00066 2.09731 D24 -2.16835 -0.00010 0.00000 -0.00109 -0.00109 -2.16944 D25 2.16845 0.00010 0.00000 0.00115 0.00115 2.16961 D26 -2.01681 0.00001 0.00000 0.00046 0.00046 -2.01635 D27 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D28 -2.09787 0.00009 0.00000 0.00073 0.00073 -2.09714 D29 0.00005 0.00000 0.00000 0.00003 0.00003 0.00009 D30 2.01691 -0.00001 0.00000 -0.00039 -0.00039 2.01652 D31 1.13641 -0.00027 0.00000 -0.00179 -0.00180 1.13462 D32 -1.63588 -0.00014 0.00000 -0.00276 -0.00276 -1.63864 D33 -0.59214 -0.00016 0.00000 -0.00163 -0.00163 -0.59377 D34 2.91876 -0.00002 0.00000 -0.00260 -0.00260 2.91616 D35 3.06998 0.00002 0.00000 0.00100 0.00100 3.07098 D36 0.29769 0.00016 0.00000 0.00004 0.00004 0.29773 D37 -1.13710 0.00023 0.00000 0.00194 0.00194 -1.13516 D38 0.59371 0.00023 0.00000 0.00147 0.00147 0.59519 D39 -3.07425 0.00000 0.00000 0.00077 0.00077 -3.07348 D40 1.63523 0.00008 0.00000 0.00288 0.00288 1.63812 D41 -2.91714 0.00008 0.00000 0.00242 0.00242 -2.91472 D42 -0.30191 -0.00015 0.00000 0.00171 0.00171 -0.30020 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.006531 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-3.427536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887325 -2.113895 -1.606253 2 6 0 0.608539 -0.782956 -1.850408 3 6 0 0.684615 0.168625 -0.852448 4 6 0 -0.867443 -0.418884 0.505324 5 6 0 -1.401124 -1.543774 -0.092197 6 6 0 -0.662636 -2.700676 -0.250120 7 1 0 0.757467 -2.836825 -2.389660 8 1 0 0.009362 -0.550897 -2.714033 9 1 0 -2.256217 -1.408664 -0.731942 10 1 0 0.058254 -2.962460 0.502042 11 1 0 -1.087785 -3.535474 -0.775075 12 1 0 1.646258 -2.361366 -0.887408 13 1 0 0.398537 1.182472 -1.060961 14 1 0 1.429886 0.059907 -0.086569 15 1 0 -0.157915 -0.541038 1.302487 16 1 0 -1.447105 0.483818 0.553535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381569 0.000000 3 C 2.412305 1.381021 0.000000 4 C 3.226613 2.803667 2.144201 0.000000 5 C 2.802571 2.776489 2.803677 1.381023 0.000000 6 C 2.141446 2.802580 3.226574 2.412305 1.381567 7 H 1.073879 2.128696 3.376546 4.107031 3.407321 8 H 2.107358 1.076435 2.106936 3.339233 3.138359 9 H 3.338208 3.138360 3.339291 2.106938 1.076435 10 H 2.419159 3.253778 3.468525 2.706788 2.120277 11 H 2.571536 3.407375 4.107035 3.376552 2.128702 12 H 1.074226 2.120285 2.706813 3.468664 3.253822 13 H 3.376729 2.128435 1.073873 2.572994 3.407301 14 H 2.707255 2.120415 1.074160 2.420185 3.253681 15 H 3.468022 3.253724 2.420170 1.074159 2.120422 16 H 4.106380 3.407247 2.573007 1.073873 2.128429 6 7 8 9 10 6 C 0.000000 7 H 2.571549 0.000000 8 H 3.338263 2.427003 0.000000 9 H 2.107356 3.724240 3.130064 0.000000 10 H 1.074226 2.977688 4.020095 3.048570 0.000000 11 H 1.073879 2.549500 3.724377 2.427018 1.809082 12 H 2.419145 1.809081 3.048571 4.020090 2.194001 13 H 4.106384 4.248414 2.426659 3.724240 4.442886 14 H 3.467884 3.761307 3.048694 4.020021 3.370837 15 H 2.707280 4.443030 4.020014 3.048696 2.559439 16 H 3.376722 4.954715 3.724101 2.426644 3.761062 11 12 13 14 15 11 H 0.000000 12 H 2.977606 0.000000 13 H 4.954785 3.761079 0.000000 14 H 4.442912 2.559438 1.809219 0.000000 15 H 3.761325 3.371094 2.977585 2.193564 0.000000 16 H 4.248414 4.443004 2.549727 2.977668 1.809218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070772 1.206190 0.178794 2 6 0 -1.388245 -0.000148 -0.415085 3 6 0 -1.072052 -1.206114 0.178958 4 6 0 1.072149 -1.206054 0.178883 5 6 0 1.388245 -0.000023 -0.415084 6 6 0 1.070674 1.206251 0.178868 7 1 0 -1.274814 2.124188 -0.339727 8 1 0 -1.565031 -0.000182 -1.476904 9 1 0 1.565033 0.000026 -1.476903 10 1 0 1.096920 1.279549 1.250269 11 1 0 1.274686 2.124306 -0.339562 12 1 0 -1.097081 1.279581 1.250186 13 1 0 -1.274799 -2.124226 -0.339856 14 1 0 -1.096702 -1.279857 1.250299 15 1 0 1.096862 -1.279890 1.250217 16 1 0 1.274928 -2.124108 -0.340021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345210 3.7568760 2.3803241 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8177332934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000000 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797410 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663817 -0.000215482 0.000330209 2 6 0.000772361 0.000377896 -0.000041439 3 6 -0.000309588 -0.000124964 -0.000294853 4 6 -0.000205582 -0.000085558 -0.000385858 5 6 -0.000224880 0.000000708 0.000831067 6 6 0.000419572 0.000194701 -0.000617549 7 1 0.000135180 0.000045050 -0.000067488 8 1 -0.000045229 -0.000046576 0.000142674 9 1 0.000151452 0.000027929 -0.000029399 10 1 -0.000091218 -0.000064943 0.000053863 11 1 -0.000086294 -0.000038168 0.000125487 12 1 0.000079076 0.000000245 -0.000095041 13 1 0.000150992 0.000020221 -0.000075442 14 1 0.000042399 0.000004838 -0.000039780 15 1 -0.000040063 -0.000027065 0.000032123 16 1 -0.000084361 -0.000068831 0.000131426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831067 RMS 0.000260800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360161 RMS 0.000098245 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20672 0.00584 0.01405 0.01468 0.01980 Eigenvalues --- 0.02070 0.03554 0.04070 0.05259 0.06117 Eigenvalues --- 0.06258 0.06276 0.06413 0.06584 0.07243 Eigenvalues --- 0.07605 0.07857 0.08242 0.08275 0.08675 Eigenvalues --- 0.09712 0.10035 0.12364 0.14993 0.15015 Eigenvalues --- 0.15873 0.19231 0.22443 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34487 Eigenvalues --- 0.34507 0.34598 0.35799 0.38514 0.40354 Eigenvalues --- 0.40704 0.454571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61419 -0.55469 -0.17804 -0.17802 0.17534 R13 A1 A25 D5 D38 1 0.17532 0.11852 0.11844 -0.09303 0.09237 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.17534 0.00054 -0.20672 2 R2 -0.58251 -0.55469 0.00001 0.00584 3 R3 0.00412 -0.00388 0.00000 0.01405 4 R4 0.00303 -0.00282 0.00023 0.01468 5 R5 -0.05312 -0.17804 0.00000 0.01980 6 R6 0.00002 0.02000 0.00022 0.02070 7 R7 0.58325 0.61419 0.00010 0.03554 8 R8 -0.00407 -0.00710 0.00000 0.04070 9 R9 -0.00299 -0.00349 0.00000 0.05259 10 R10 -0.05312 -0.17802 0.00015 0.06117 11 R11 -0.00299 -0.00349 -0.00008 0.06258 12 R12 -0.00407 -0.00709 0.00000 0.06276 13 R13 0.05320 0.17532 0.00000 0.06413 14 R14 0.00002 0.02001 0.00000 0.06584 15 R15 0.00303 -0.00282 -0.00006 0.07243 16 R16 0.00412 -0.00389 -0.00010 0.07605 17 A1 0.10967 0.11852 0.00000 0.07857 18 A2 -0.04418 -0.04669 -0.00003 0.08242 19 A3 -0.01436 -0.01429 0.00000 0.08275 20 A4 0.04295 -0.00818 0.00000 0.08675 21 A5 0.00056 0.04050 0.00000 0.09712 22 A6 -0.02079 -0.01619 0.00003 0.10035 23 A7 0.00004 -0.02164 0.00044 0.12364 24 A8 -0.00685 0.00731 0.00000 0.14993 25 A9 0.00688 0.00898 -0.00002 0.15015 26 A10 -0.11015 -0.07969 0.00000 0.15873 27 A11 0.04396 0.05914 0.00000 0.19231 28 A12 0.01409 -0.01794 0.00024 0.22443 29 A13 -0.04286 0.06051 -0.00001 0.34418 30 A14 -0.00002 -0.07188 0.00000 0.34437 31 A15 0.02062 0.00225 0.00000 0.34437 32 A16 -0.11014 -0.07960 -0.00001 0.34439 33 A17 -0.00003 -0.07203 0.00000 0.34441 34 A18 -0.04286 0.06064 0.00000 0.34441 35 A19 0.01409 -0.01784 -0.00002 0.34487 36 A20 0.04396 0.05902 0.00001 0.34507 37 A21 0.02062 0.00224 0.00000 0.34598 38 A22 0.00005 -0.02164 -0.00022 0.35799 39 A23 0.00688 0.00900 0.00000 0.38514 40 A24 -0.00685 0.00729 -0.00022 0.40354 41 A25 0.10968 0.11844 0.00000 0.40704 42 A26 0.00056 0.04064 -0.00022 0.45457 43 A27 0.04295 -0.00831 0.000001000.00000 44 A28 -0.01436 -0.01439 0.000001000.00000 45 A29 -0.04418 -0.04657 0.000001000.00000 46 A30 -0.02079 -0.01617 0.000001000.00000 47 D1 0.05608 0.02108 0.000001000.00000 48 D2 0.05448 0.03525 0.000001000.00000 49 D3 0.16561 0.07201 0.000001000.00000 50 D4 0.16401 0.08619 0.000001000.00000 51 D5 -0.00528 -0.09303 0.000001000.00000 52 D6 -0.00688 -0.07886 0.000001000.00000 53 D7 0.00000 0.00080 0.000001000.00000 54 D8 -0.00335 -0.01549 0.000001000.00000 55 D9 0.01271 -0.00710 0.000001000.00000 56 D10 -0.01271 0.00874 0.000001000.00000 57 D11 -0.01606 -0.00755 0.000001000.00000 58 D12 0.00000 0.00084 0.000001000.00000 59 D13 0.00336 0.01716 0.000001000.00000 60 D14 0.00000 0.00087 0.000001000.00000 61 D15 0.01606 0.00926 0.000001000.00000 62 D16 0.05513 0.07842 0.000001000.00000 63 D17 0.16496 0.03122 0.000001000.00000 64 D18 -0.00606 -0.06040 0.000001000.00000 65 D19 0.05397 0.06391 0.000001000.00000 66 D20 0.16380 0.01671 0.000001000.00000 67 D21 -0.00721 -0.07491 0.000001000.00000 68 D22 0.00000 0.00078 0.000001000.00000 69 D23 -0.00333 -0.05133 0.000001000.00000 70 D24 0.01277 -0.05806 0.000001000.00000 71 D25 -0.01278 0.05966 0.000001000.00000 72 D26 -0.01611 0.00755 0.000001000.00000 73 D27 0.00000 0.00082 0.000001000.00000 74 D28 0.00333 0.05296 0.000001000.00000 75 D29 0.00000 0.00086 0.000001000.00000 76 D30 0.01611 -0.00588 0.000001000.00000 77 D31 -0.05514 -0.07916 0.000001000.00000 78 D32 -0.05398 -0.06464 0.000001000.00000 79 D33 0.00605 0.05976 0.000001000.00000 80 D34 0.00721 0.07428 0.000001000.00000 81 D35 -0.16497 -0.03178 0.000001000.00000 82 D36 -0.16380 -0.01726 0.000001000.00000 83 D37 -0.05607 -0.02183 0.000001000.00000 84 D38 0.00529 0.09237 0.000001000.00000 85 D39 -0.16560 -0.07260 0.000001000.00000 86 D40 -0.05448 -0.03601 0.000001000.00000 87 D41 0.00689 0.07819 0.000001000.00000 88 D42 -0.16401 -0.08677 0.000001000.00000 RFO step: Lambda0=1.422455027D-06 Lambda=-9.26713538D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169032 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00007 0.00000 -0.00048 -0.00048 2.61030 R2 4.04675 -0.00014 0.00000 -0.00214 -0.00214 4.04461 R3 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 R4 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R5 2.60975 -0.00029 0.00000 0.00054 0.00054 2.61029 R6 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R7 4.05195 0.00036 0.00000 -0.00690 -0.00690 4.04506 R8 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R9 2.02987 0.00000 0.00000 0.00020 0.00020 2.03007 R10 2.60976 -0.00029 0.00000 0.00054 0.00054 2.61030 R11 2.02987 0.00000 0.00000 0.00020 0.00020 2.03006 R12 2.02933 -0.00001 0.00000 0.00005 0.00005 2.02938 R13 2.61078 0.00007 0.00000 -0.00049 -0.00049 2.61030 R14 2.03417 -0.00010 0.00000 -0.00001 -0.00001 2.03415 R15 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.02934 0.00000 0.00000 0.00006 0.00006 2.02940 A1 1.80270 0.00009 0.00000 0.00163 0.00163 1.80433 A2 2.08886 -0.00006 0.00000 -0.00074 -0.00074 2.08812 A3 2.07459 -0.00001 0.00000 0.00018 0.00018 2.07476 A4 1.76196 0.00011 0.00000 0.00115 0.00116 1.76311 A5 1.59525 -0.00002 0.00000 -0.00041 -0.00041 1.59485 A6 2.00261 -0.00002 0.00000 -0.00068 -0.00068 2.00193 A7 2.12348 0.00011 0.00000 -0.00018 -0.00018 2.12329 A8 2.05081 -0.00007 0.00000 -0.00027 -0.00027 2.05053 A9 2.05091 -0.00008 0.00000 -0.00028 -0.00028 2.05063 A10 1.80176 0.00002 0.00000 0.00246 0.00246 1.80422 A11 2.08925 -0.00004 0.00000 -0.00060 -0.00061 2.08864 A12 2.07569 -0.00003 0.00000 -0.00162 -0.00163 2.07406 A13 1.76074 0.00016 0.00000 0.00360 0.00360 1.76434 A14 1.59378 -0.00005 0.00000 0.00065 0.00065 1.59443 A15 2.00295 0.00000 0.00000 -0.00124 -0.00124 2.00171 A16 1.80177 0.00002 0.00000 0.00247 0.00247 1.80424 A17 1.59377 -0.00005 0.00000 0.00062 0.00063 1.59440 A18 1.76076 0.00016 0.00000 0.00362 0.00362 1.76437 A19 2.07570 -0.00003 0.00000 -0.00161 -0.00161 2.07409 A20 2.08924 -0.00004 0.00000 -0.00062 -0.00063 2.08861 A21 2.00295 0.00000 0.00000 -0.00124 -0.00125 2.00170 A22 2.12348 0.00011 0.00000 -0.00018 -0.00018 2.12329 A23 2.05091 -0.00008 0.00000 -0.00027 -0.00028 2.05064 A24 2.05081 -0.00007 0.00000 -0.00028 -0.00028 2.05053 A25 1.80269 0.00009 0.00000 0.00161 0.00161 1.80430 A26 1.59527 -0.00002 0.00000 -0.00038 -0.00038 1.59488 A27 1.76194 0.00011 0.00000 0.00113 0.00113 1.76308 A28 2.07458 -0.00001 0.00000 0.00016 0.00016 2.07474 A29 2.08888 -0.00006 0.00000 -0.00072 -0.00072 2.08816 A30 2.00261 -0.00002 0.00000 -0.00067 -0.00068 2.00194 D1 1.13509 -0.00016 0.00000 -0.00444 -0.00444 1.13065 D2 -1.63819 -0.00002 0.00000 -0.00214 -0.00214 -1.64033 D3 3.07342 0.00001 0.00000 -0.00221 -0.00221 3.07121 D4 0.30014 0.00016 0.00000 0.00009 0.00009 0.30023 D5 -0.59525 -0.00019 0.00000 -0.00498 -0.00498 -0.60023 D6 2.91465 -0.00004 0.00000 -0.00269 -0.00269 2.91197 D7 0.00008 0.00000 0.00000 0.00013 0.00013 0.00021 D8 -2.09657 0.00001 0.00000 -0.00019 -0.00019 -2.09676 D9 2.17006 0.00001 0.00000 0.00045 0.00045 2.17051 D10 -2.16989 -0.00001 0.00000 -0.00018 -0.00018 -2.17008 D11 2.01665 -0.00001 0.00000 -0.00051 -0.00051 2.01614 D12 0.00008 0.00000 0.00000 0.00014 0.00014 0.00022 D13 2.09673 -0.00001 0.00000 0.00047 0.00046 2.09720 D14 0.00009 0.00000 0.00000 0.00014 0.00014 0.00023 D15 -2.01647 0.00001 0.00000 0.00079 0.00079 -2.01569 D16 -1.13469 0.00019 0.00000 0.00389 0.00389 -1.13081 D17 -3.07104 0.00000 0.00000 -0.00203 -0.00202 -3.07307 D18 0.59370 0.00014 0.00000 0.00559 0.00559 0.59929 D19 1.63857 0.00005 0.00000 0.00159 0.00159 1.64016 D20 -0.29778 -0.00015 0.00000 -0.00432 -0.00432 -0.30210 D21 -2.91623 0.00000 0.00000 0.00330 0.00330 -2.91293 D22 0.00008 0.00000 0.00000 0.00013 0.00013 0.00021 D23 2.09731 -0.00004 0.00000 -0.00096 -0.00096 2.09635 D24 -2.16944 -0.00003 0.00000 -0.00167 -0.00167 -2.17111 D25 2.16961 0.00003 0.00000 0.00193 0.00194 2.17154 D26 -2.01635 0.00000 0.00000 0.00084 0.00085 -2.01550 D27 0.00008 0.00000 0.00000 0.00014 0.00014 0.00022 D28 -2.09714 0.00004 0.00000 0.00123 0.00123 -2.09591 D29 0.00009 0.00000 0.00000 0.00014 0.00014 0.00023 D30 2.01652 0.00000 0.00000 -0.00056 -0.00057 2.01595 D31 1.13462 -0.00019 0.00000 -0.00401 -0.00401 1.13061 D32 -1.63864 -0.00005 0.00000 -0.00172 -0.00172 -1.64036 D33 -0.59377 -0.00014 0.00000 -0.00570 -0.00570 -0.59947 D34 2.91616 0.00000 0.00000 -0.00341 -0.00341 2.91275 D35 3.07098 0.00001 0.00000 0.00193 0.00193 3.07291 D36 0.29773 0.00015 0.00000 0.00422 0.00422 0.30195 D37 -1.13516 0.00016 0.00000 0.00431 0.00431 -1.13085 D38 0.59519 0.00019 0.00000 0.00487 0.00487 0.60006 D39 -3.07348 -0.00001 0.00000 0.00211 0.00211 -3.07137 D40 1.63812 0.00002 0.00000 0.00202 0.00202 1.64014 D41 -2.91472 0.00004 0.00000 0.00258 0.00258 -2.91214 D42 -0.30020 -0.00016 0.00000 -0.00018 -0.00018 -0.30038 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.007443 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-3.922019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886715 -2.113767 -1.606013 2 6 0 0.610244 -0.782727 -1.850809 3 6 0 0.682784 0.168391 -0.851751 4 6 0 -0.866718 -0.418068 0.503635 5 6 0 -1.401661 -1.544428 -0.090645 6 6 0 -0.662347 -2.700229 -0.250500 7 1 0 0.757527 -2.835999 -2.390218 8 1 0 0.013301 -0.550225 -2.715851 9 1 0 -2.258326 -1.410427 -0.728505 10 1 0 0.058937 -2.962740 0.501053 11 1 0 -1.088475 -3.535085 -0.774634 12 1 0 1.645432 -2.362341 -0.887296 13 1 0 0.400199 1.182876 -1.062056 14 1 0 1.428581 0.059831 -0.086214 15 1 0 -0.157683 -0.540294 1.301365 16 1 0 -1.448493 0.483147 0.554747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381314 0.000000 3 C 2.412207 1.381306 0.000000 4 C 3.224986 2.803177 2.140552 0.000000 5 C 2.803061 2.779592 2.803202 1.381310 0.000000 6 C 2.140314 2.803086 3.224882 2.412207 1.381309 7 H 1.073912 2.128046 3.376215 4.105965 3.408561 8 H 2.106954 1.076428 2.107009 3.340208 3.143607 9 H 3.340059 3.143608 3.340357 2.107016 1.076428 10 H 2.417788 3.253867 3.467456 2.707803 2.120157 11 H 2.571519 3.408705 4.105976 3.376232 2.128061 12 H 1.074241 2.120177 2.707870 3.467821 3.253984 13 H 3.376454 2.128343 1.073900 2.572837 3.410062 14 H 2.707016 2.119758 1.074265 2.417583 3.253296 15 H 3.466905 3.253412 2.417546 1.074264 2.119778 16 H 4.106828 3.409917 2.572868 1.073901 2.128328 6 7 8 9 10 6 C 0.000000 7 H 2.571550 0.000000 8 H 3.340205 2.425835 0.000000 9 H 2.106947 3.726784 3.138436 0.000000 10 H 1.074242 2.977170 4.021291 3.048147 0.000000 11 H 1.073912 2.550795 3.727147 2.425872 1.808732 12 H 2.417752 1.808729 3.048152 4.021279 2.192022 13 H 4.106839 4.247711 2.426595 3.728837 4.443636 14 H 3.466540 3.760928 3.047979 4.020881 3.369977 15 H 2.707082 4.442483 4.020866 3.047984 2.560405 16 H 3.376437 4.955408 3.728473 2.426558 3.761564 11 12 13 14 15 11 H 0.000000 12 H 2.976956 0.000000 13 H 4.955594 3.761610 0.000000 14 H 4.442175 2.560405 1.808609 0.000000 15 H 3.760974 3.370656 2.977634 2.191292 0.000000 16 H 4.247712 4.443946 2.553690 2.977848 1.808607 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070285 1.205982 0.178385 2 6 0 -1.389796 -0.000158 -0.414209 3 6 0 -1.070148 -1.206226 0.178440 4 6 0 1.070403 -1.206069 0.178244 5 6 0 1.389796 0.000168 -0.414208 6 6 0 1.070029 1.206139 0.178581 7 1 0 -1.275563 2.123541 -0.340492 8 1 0 -1.569217 -0.000140 -1.475578 9 1 0 1.569219 0.000403 -1.475577 10 1 0 1.095800 1.280502 1.249936 11 1 0 1.275231 2.123849 -0.340058 12 1 0 -1.096222 1.280588 1.249718 13 1 0 -1.276679 -2.124170 -0.339232 14 1 0 -1.095436 -1.279817 1.249883 15 1 0 1.095856 -1.279903 1.249666 16 1 0 1.277011 -2.123863 -0.339666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363201 3.7576144 2.3802743 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8355364062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801434 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147332 -0.000152012 -0.000027045 2 6 0.000219427 0.000094032 -0.000126554 3 6 -0.000013828 0.000058112 0.000080302 4 6 0.000052125 0.000083409 0.000022429 5 6 -0.000163855 -0.000050379 0.000208937 6 6 0.000041603 -0.000080314 -0.000191916 7 1 0.000084933 -0.000001020 -0.000032488 8 1 -0.000073678 -0.000043613 0.000122716 9 1 0.000133335 0.000034934 -0.000058358 10 1 -0.000019547 0.000012764 -0.000002798 11 1 -0.000033527 -0.000044223 0.000069071 12 1 -0.000007891 0.000019054 -0.000012772 13 1 -0.000018180 0.000010394 -0.000020775 14 1 -0.000008180 0.000028647 -0.000014232 15 1 -0.000023040 0.000021317 -0.000001897 16 1 -0.000022363 0.000008899 -0.000014621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219427 RMS 0.000081980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139412 RMS 0.000043476 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20625 0.00583 0.01401 0.01557 0.01827 Eigenvalues --- 0.01982 0.03896 0.04073 0.05260 0.06221 Eigenvalues --- 0.06245 0.06275 0.06420 0.06595 0.07257 Eigenvalues --- 0.07595 0.07851 0.08237 0.08281 0.08683 Eigenvalues --- 0.09742 0.10047 0.12385 0.14982 0.15004 Eigenvalues --- 0.15904 0.19247 0.22412 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34491 Eigenvalues --- 0.34516 0.34598 0.35808 0.38516 0.40355 Eigenvalues --- 0.40708 0.457971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 0.59282 -0.57990 -0.17818 -0.17818 0.17602 R1 A1 A25 D42 D4 1 0.17602 0.11833 0.11831 -0.09813 0.09794 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 0.17602 -0.00002 -0.20625 2 R2 -0.58301 -0.57990 0.00000 0.00583 3 R3 0.00409 -0.00382 0.00000 0.01401 4 R4 0.00301 -0.00191 -0.00006 0.01557 5 R5 -0.05315 -0.17818 0.00006 0.01827 6 R6 0.00000 0.02059 0.00000 0.01982 7 R7 0.58289 0.59282 -0.00008 0.03896 8 R8 -0.00410 -0.00705 0.00000 0.04073 9 R9 -0.00302 -0.00301 0.00000 0.05260 10 R10 -0.05315 -0.17818 -0.00004 0.06221 11 R11 -0.00302 -0.00300 -0.00001 0.06245 12 R12 -0.00410 -0.00705 0.00000 0.06275 13 R13 0.05313 0.17602 0.00000 0.06420 14 R14 0.00000 0.02059 0.00000 0.06595 15 R15 0.00301 -0.00192 0.00001 0.07257 16 R16 0.00409 -0.00381 -0.00004 0.07595 17 A1 0.10997 0.11833 0.00000 0.07851 18 A2 -0.04443 -0.04636 -0.00003 0.08237 19 A3 -0.01445 -0.01791 0.00000 0.08281 20 A4 0.04299 -0.01090 0.00000 0.08683 21 A5 0.00024 0.05031 -0.00002 0.09742 22 A6 -0.02087 -0.01668 0.00002 0.10047 23 A7 -0.00003 -0.03000 0.00016 0.12385 24 A8 -0.00680 0.01014 0.00000 0.14982 25 A9 0.00681 0.01119 -0.00002 0.15004 26 A10 -0.10990 -0.08033 0.00000 0.15904 27 A11 0.04457 0.05697 0.00000 0.19247 28 A12 0.01443 -0.01591 0.00024 0.22412 29 A13 -0.04294 0.04951 0.00000 0.34418 30 A14 -0.00037 -0.05921 0.00000 0.34437 31 A15 0.02090 0.00284 0.00000 0.34437 32 A16 -0.10989 -0.08029 -0.00001 0.34439 33 A17 -0.00038 -0.05924 0.00000 0.34441 34 A18 -0.04294 0.04953 0.00000 0.34441 35 A19 0.01443 -0.01589 -0.00002 0.34491 36 A20 0.04456 0.05695 -0.00003 0.34516 37 A21 0.02090 0.00283 0.00000 0.34598 38 A22 -0.00001 -0.02998 -0.00014 0.35808 39 A23 0.00680 0.01121 0.00000 0.38516 40 A24 -0.00681 0.01010 0.00000 0.40355 41 A25 0.10998 0.11831 0.00000 0.40708 42 A26 0.00023 0.05034 0.00021 0.45797 43 A27 0.04298 -0.01092 0.000001000.00000 44 A28 -0.01444 -0.01792 0.000001000.00000 45 A29 -0.04444 -0.04635 0.000001000.00000 46 A30 -0.02087 -0.01668 0.000001000.00000 47 D1 0.05545 0.02688 0.000001000.00000 48 D2 0.05412 0.05044 0.000001000.00000 49 D3 0.16509 0.07438 0.000001000.00000 50 D4 0.16375 0.09794 0.000001000.00000 51 D5 -0.00572 -0.09766 0.000001000.00000 52 D6 -0.00706 -0.07410 0.000001000.00000 53 D7 0.00001 0.00024 0.000001000.00000 54 D8 -0.00328 -0.01529 0.000001000.00000 55 D9 0.01293 -0.00832 0.000001000.00000 56 D10 -0.01293 0.00880 0.000001000.00000 57 D11 -0.01621 -0.00674 0.000001000.00000 58 D12 0.00000 0.00023 0.000001000.00000 59 D13 0.00329 0.01578 0.000001000.00000 60 D14 0.00000 0.00024 0.000001000.00000 61 D15 0.01621 0.00722 0.000001000.00000 62 D16 0.05559 0.07322 0.000001000.00000 63 D17 0.16520 0.04091 0.000001000.00000 64 D18 -0.00558 -0.05021 0.000001000.00000 65 D19 0.05418 0.04945 0.000001000.00000 66 D20 0.16379 0.01714 0.000001000.00000 67 D21 -0.00699 -0.07399 0.000001000.00000 68 D22 -0.00001 0.00022 0.000001000.00000 69 D23 -0.00324 -0.04668 0.000001000.00000 70 D24 0.01298 -0.05138 0.000001000.00000 71 D25 -0.01299 0.05182 0.000001000.00000 72 D26 -0.01622 0.00492 0.000001000.00000 73 D27 0.00000 0.00022 0.000001000.00000 74 D28 0.00323 0.04713 0.000001000.00000 75 D29 0.00000 0.00023 0.000001000.00000 76 D30 0.01622 -0.00447 0.000001000.00000 77 D31 -0.05561 -0.07343 0.000001000.00000 78 D32 -0.05419 -0.04964 0.000001000.00000 79 D33 0.00557 0.05003 0.000001000.00000 80 D34 0.00699 0.07382 0.000001000.00000 81 D35 -0.16521 -0.04108 0.000001000.00000 82 D36 -0.16379 -0.01729 0.000001000.00000 83 D37 -0.05544 -0.02710 0.000001000.00000 84 D38 0.00573 0.09745 0.000001000.00000 85 D39 -0.16508 -0.07457 0.000001000.00000 86 D40 -0.05411 -0.05066 0.000001000.00000 87 D41 0.00706 0.07389 0.000001000.00000 88 D42 -0.16375 -0.09813 0.000001000.00000 RFO step: Lambda0=1.556398843D-09 Lambda=-1.28567987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050516 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 0.00011 0.00000 0.00040 0.00040 2.61070 R2 4.04461 0.00004 0.00000 -0.00081 -0.00081 4.04380 R3 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 R4 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02997 R5 2.61029 0.00010 0.00000 0.00037 0.00037 2.61066 R6 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R7 4.04506 0.00001 0.00000 -0.00114 -0.00114 4.04392 R8 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R9 2.03007 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R10 2.61030 0.00010 0.00000 0.00037 0.00037 2.61067 R11 2.03006 -0.00002 0.00000 -0.00002 -0.00002 2.03004 R12 2.02938 0.00002 0.00000 0.00007 0.00007 2.02944 R13 2.61030 0.00011 0.00000 0.00040 0.00040 2.61069 R14 2.03415 -0.00007 0.00000 -0.00007 -0.00007 2.03408 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02998 R16 2.02940 0.00001 0.00000 0.00004 0.00004 2.02944 A1 1.80433 -0.00003 0.00000 0.00010 0.00010 1.80442 A2 2.08812 0.00001 0.00000 0.00007 0.00007 2.08820 A3 2.07476 -0.00002 0.00000 -0.00024 -0.00024 2.07452 A4 1.76311 0.00005 0.00000 0.00031 0.00031 1.76343 A5 1.59485 0.00002 0.00000 0.00034 0.00034 1.59519 A6 2.00193 -0.00001 0.00000 -0.00023 -0.00023 2.00171 A7 2.12329 0.00014 0.00000 0.00024 0.00024 2.12353 A8 2.05053 -0.00008 0.00000 -0.00042 -0.00042 2.05011 A9 2.05063 -0.00007 0.00000 -0.00041 -0.00041 2.05023 A10 1.80422 -0.00002 0.00000 0.00016 0.00016 1.80438 A11 2.08864 -0.00002 0.00000 -0.00017 -0.00017 2.08847 A12 2.07406 0.00002 0.00000 0.00002 0.00002 2.07409 A13 1.76434 0.00001 0.00000 0.00005 0.00005 1.76439 A14 1.59443 0.00001 0.00000 0.00052 0.00052 1.59495 A15 2.00171 0.00000 0.00000 -0.00022 -0.00022 2.00148 A16 1.80424 -0.00002 0.00000 0.00016 0.00016 1.80440 A17 1.59440 0.00001 0.00000 0.00051 0.00051 1.59491 A18 1.76437 0.00001 0.00000 0.00006 0.00006 1.76443 A19 2.07409 0.00002 0.00000 0.00003 0.00003 2.07412 A20 2.08861 -0.00002 0.00000 -0.00017 -0.00017 2.08844 A21 2.00170 0.00000 0.00000 -0.00022 -0.00022 2.00148 A22 2.12329 0.00014 0.00000 0.00024 0.00024 2.12353 A23 2.05064 -0.00007 0.00000 -0.00041 -0.00041 2.05023 A24 2.05053 -0.00008 0.00000 -0.00041 -0.00041 2.05011 A25 1.80430 -0.00003 0.00000 0.00010 0.00010 1.80440 A26 1.59488 0.00002 0.00000 0.00035 0.00035 1.59523 A27 1.76308 0.00005 0.00000 0.00031 0.00031 1.76338 A28 2.07474 -0.00002 0.00000 -0.00024 -0.00024 2.07449 A29 2.08816 0.00001 0.00000 0.00008 0.00008 2.08823 A30 2.00194 -0.00001 0.00000 -0.00023 -0.00023 2.00171 D1 1.13065 -0.00003 0.00000 -0.00040 -0.00040 1.13025 D2 -1.64033 0.00003 0.00000 0.00147 0.00147 -1.63886 D3 3.07121 0.00002 0.00000 0.00009 0.00009 3.07130 D4 0.30023 0.00008 0.00000 0.00196 0.00196 0.30219 D5 -0.60023 -0.00003 0.00000 -0.00079 -0.00079 -0.60102 D6 2.91197 0.00003 0.00000 0.00108 0.00108 2.91305 D7 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D8 -2.09676 0.00002 0.00000 0.00011 0.00011 -2.09665 D9 2.17051 0.00002 0.00000 0.00022 0.00022 2.17073 D10 -2.17008 -0.00002 0.00000 -0.00028 -0.00028 -2.17036 D11 2.01614 0.00000 0.00000 -0.00014 -0.00014 2.01599 D12 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D13 2.09720 -0.00002 0.00000 -0.00016 -0.00016 2.09703 D14 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D15 -2.01569 0.00000 0.00000 0.00009 0.00009 -2.01560 D16 -1.13081 0.00002 0.00000 0.00040 0.00040 -1.13041 D17 -3.07307 0.00004 0.00000 0.00030 0.00030 -3.07277 D18 0.59929 0.00004 0.00000 0.00112 0.00112 0.60041 D19 1.64016 -0.00003 0.00000 -0.00148 -0.00148 1.63868 D20 -0.30210 -0.00002 0.00000 -0.00158 -0.00158 -0.30368 D21 -2.91293 -0.00002 0.00000 -0.00076 -0.00076 -2.91369 D22 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D23 2.09635 0.00002 0.00000 0.00017 0.00017 2.09652 D24 -2.17111 0.00002 0.00000 0.00007 0.00007 -2.17104 D25 2.17154 -0.00002 0.00000 -0.00013 -0.00013 2.17142 D26 -2.01550 0.00000 0.00000 0.00008 0.00008 -2.01542 D27 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D28 -2.09591 -0.00002 0.00000 -0.00023 -0.00023 -2.09614 D29 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D30 2.01595 0.00000 0.00000 -0.00013 -0.00013 2.01582 D31 1.13061 -0.00002 0.00000 -0.00037 -0.00037 1.13024 D32 -1.64036 0.00003 0.00000 0.00151 0.00151 -1.63885 D33 -0.59947 -0.00003 0.00000 -0.00109 -0.00109 -0.60055 D34 2.91275 0.00002 0.00000 0.00079 0.00079 2.91354 D35 3.07291 -0.00004 0.00000 -0.00026 -0.00026 3.07265 D36 0.30195 0.00002 0.00000 0.00161 0.00161 0.30356 D37 -1.13085 0.00003 0.00000 0.00043 0.00043 -1.13042 D38 0.60006 0.00003 0.00000 0.00082 0.00082 0.60088 D39 -3.07137 -0.00002 0.00000 -0.00006 -0.00006 -3.07142 D40 1.64014 -0.00003 0.00000 -0.00144 -0.00144 1.63869 D41 -2.91214 -0.00003 0.00000 -0.00105 -0.00105 -2.91319 D42 -0.30038 -0.00008 0.00000 -0.00193 -0.00193 -0.30231 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001969 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-6.420464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886560 -2.114100 -1.605991 2 6 0 0.610347 -0.782763 -1.850650 3 6 0 0.682601 0.168503 -0.851442 4 6 0 -0.866447 -0.417804 0.503580 5 6 0 -1.401506 -1.544436 -0.090530 6 6 0 -0.662210 -2.700447 -0.250770 7 1 0 0.757640 -2.836211 -2.390384 8 1 0 0.012258 -0.550561 -2.714936 9 1 0 -2.257306 -1.409946 -0.729385 10 1 0 0.058777 -2.963193 0.500951 11 1 0 -1.088574 -3.535348 -0.774689 12 1 0 1.645517 -2.362678 -0.887566 13 1 0 0.399896 1.182942 -1.061983 14 1 0 1.428743 0.060462 -0.086185 15 1 0 -0.157865 -0.539843 1.301725 16 1 0 -1.448412 0.483337 0.554565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412720 1.381500 0.000000 4 C 3.225018 2.802947 2.139951 0.000000 5 C 2.802925 2.779518 2.802972 1.381505 0.000000 6 C 2.139887 2.802950 3.224934 2.412720 1.381520 7 H 1.073935 2.128299 3.376726 4.106261 3.408801 8 H 2.106850 1.076391 2.106899 3.338951 3.142297 9 H 3.338887 3.142296 3.339080 2.106903 1.076391 10 H 2.417724 3.254003 3.467801 2.708330 2.120176 11 H 2.571413 3.408921 4.106271 3.376743 2.128316 12 H 1.074216 2.120197 2.708392 3.468109 3.254095 13 H 3.376873 2.128446 1.073935 2.572354 3.409893 14 H 2.707857 2.119938 1.074252 2.417531 3.253618 15 H 3.467552 3.253709 2.417491 1.074251 2.119958 16 H 4.106918 3.409774 2.572391 1.073936 2.128429 6 7 8 9 10 6 C 0.000000 7 H 2.571450 0.000000 8 H 3.339016 2.425927 0.000000 9 H 2.106845 3.725997 3.135583 0.000000 10 H 1.074217 2.977306 4.020558 3.048040 0.000000 11 H 1.073935 2.551033 3.726304 2.425968 1.808599 12 H 2.417685 1.808596 3.048045 4.020541 2.192337 13 H 4.106927 4.248085 2.426427 3.727521 4.444049 14 H 3.467246 3.761705 3.047968 4.020294 3.371058 15 H 2.707917 4.443323 4.020276 3.047973 2.561406 16 H 3.376856 4.955683 3.727216 2.426387 3.762056 11 12 13 14 15 11 H 0.000000 12 H 2.977104 0.000000 13 H 4.955839 3.762102 0.000000 14 H 4.443059 2.561407 1.808499 0.000000 15 H 3.761750 3.371632 2.977617 2.191799 0.000000 16 H 4.248085 4.444315 2.553218 2.977819 1.808495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070046 1.206273 0.178350 2 6 0 -1.389759 -0.000139 -0.414069 3 6 0 -1.069873 -1.206447 0.178416 4 6 0 1.070078 -1.206322 0.178247 5 6 0 1.389759 0.000128 -0.414070 6 6 0 1.069841 1.206398 0.178519 7 1 0 -1.275653 2.123824 -0.340460 8 1 0 -1.567792 -0.000124 -1.475635 9 1 0 1.567791 0.000323 -1.475636 10 1 0 1.096000 1.280862 1.249833 11 1 0 1.275380 2.124080 -0.340085 12 1 0 -1.096338 1.280952 1.249645 13 1 0 -1.276472 -2.124261 -0.339534 14 1 0 -1.095731 -1.280456 1.249803 15 1 0 1.096068 -1.280544 1.249616 16 1 0 1.276746 -2.124005 -0.339908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349063 3.7587313 2.3802588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300114236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802228 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099504 0.000060121 -0.000037012 2 6 0.000121853 -0.000012893 0.000007834 3 6 0.000020780 -0.000040574 -0.000025126 4 6 -0.000008304 -0.000051228 -0.000000675 5 6 0.000006385 -0.000054930 0.000109327 6 6 -0.000052621 0.000077467 -0.000077003 7 1 0.000043776 0.000023412 -0.000024411 8 1 -0.000029067 -0.000013175 0.000050504 9 1 0.000052906 0.000017661 -0.000021246 10 1 0.000012312 0.000006381 0.000012453 11 1 -0.000034741 -0.000004618 0.000042216 12 1 0.000007975 0.000006604 0.000017034 13 1 -0.000029489 -0.000015953 -0.000023266 14 1 0.000000571 0.000006729 0.000002204 15 1 -0.000000097 0.000004429 0.000002592 16 1 -0.000012735 -0.000009433 -0.000035426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121853 RMS 0.000041400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094222 RMS 0.000024236 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20322 0.00582 0.01401 0.01438 0.01765 Eigenvalues --- 0.01983 0.03876 0.04074 0.05261 0.06115 Eigenvalues --- 0.06180 0.06274 0.06422 0.06597 0.07254 Eigenvalues --- 0.07554 0.07850 0.08222 0.08280 0.08682 Eigenvalues --- 0.09749 0.10097 0.11295 0.14974 0.14993 Eigenvalues --- 0.15906 0.19251 0.22071 0.34417 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34496 Eigenvalues --- 0.34533 0.34598 0.35672 0.38515 0.40343 Eigenvalues --- 0.40709 0.463731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.60554 -0.57062 -0.17771 -0.17770 0.17698 R13 A1 A25 D5 D38 1 0.17698 0.11786 0.11783 -0.09532 0.09512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.17698 -0.00003 -0.20322 2 R2 -0.58304 -0.57062 0.00000 0.00582 3 R3 0.00409 -0.00375 0.00000 0.01401 4 R4 0.00301 -0.00193 -0.00006 0.01438 5 R5 -0.05314 -0.17771 0.00000 0.01765 6 R6 0.00000 0.02085 0.00000 0.01983 7 R7 0.58292 0.60554 -0.00004 0.03876 8 R8 -0.00410 -0.00698 0.00000 0.04074 9 R9 -0.00302 -0.00274 0.00000 0.05261 10 R10 -0.05314 -0.17770 -0.00001 0.06115 11 R11 -0.00302 -0.00274 -0.00002 0.06180 12 R12 -0.00410 -0.00698 0.00000 0.06274 13 R13 0.05313 0.17698 0.00000 0.06422 14 R14 0.00000 0.02085 0.00000 0.06597 15 R15 0.00301 -0.00194 0.00000 0.07254 16 R16 0.00409 -0.00374 -0.00001 0.07554 17 A1 0.10996 0.11786 0.00000 0.07850 18 A2 -0.04449 -0.04639 0.00001 0.08222 19 A3 -0.01449 -0.01622 0.00000 0.08280 20 A4 0.04300 -0.01349 0.00000 0.08682 21 A5 0.00024 0.04855 -0.00001 0.09749 22 A6 -0.02090 -0.01597 -0.00002 0.10097 23 A7 -0.00002 -0.02774 0.00010 0.11295 24 A8 -0.00678 0.00996 0.00000 0.14974 25 A9 0.00679 0.01105 0.00000 0.14993 26 A10 -0.10989 -0.08139 0.00000 0.15906 27 A11 0.04459 0.05737 0.00000 0.19251 28 A12 0.01449 -0.01614 0.00007 0.22071 29 A13 -0.04298 0.05167 0.00000 0.34417 30 A14 -0.00035 -0.05912 0.00000 0.34437 31 A15 0.02093 0.00213 0.00000 0.34437 32 A16 -0.10988 -0.08136 0.00001 0.34441 33 A17 -0.00036 -0.05915 0.00000 0.34441 34 A18 -0.04298 0.05168 0.00000 0.34441 35 A19 0.01449 -0.01612 0.00001 0.34496 36 A20 0.04459 0.05735 0.00001 0.34533 37 A21 0.02093 0.00213 0.00000 0.34598 38 A22 -0.00001 -0.02773 -0.00005 0.35672 39 A23 0.00678 0.01107 0.00000 0.38515 40 A24 -0.00679 0.00993 0.00001 0.40343 41 A25 0.10997 0.11783 0.00000 0.40709 42 A26 0.00023 0.04857 -0.00016 0.46373 43 A27 0.04300 -0.01350 0.000001000.00000 44 A28 -0.01449 -0.01623 0.000001000.00000 45 A29 -0.04449 -0.04638 0.000001000.00000 46 A30 -0.02090 -0.01597 0.000001000.00000 47 D1 0.05542 0.02738 0.000001000.00000 48 D2 0.05408 0.04497 0.000001000.00000 49 D3 0.16507 0.07132 0.000001000.00000 50 D4 0.16373 0.08891 0.000001000.00000 51 D5 -0.00571 -0.09532 0.000001000.00000 52 D6 -0.00705 -0.07773 0.000001000.00000 53 D7 0.00001 0.00022 0.000001000.00000 54 D8 -0.00328 -0.01654 0.000001000.00000 55 D9 0.01295 -0.00960 0.000001000.00000 56 D10 -0.01294 0.01004 0.000001000.00000 57 D11 -0.01623 -0.00672 0.000001000.00000 58 D12 0.00000 0.00022 0.000001000.00000 59 D13 0.00328 0.01699 0.000001000.00000 60 D14 0.00000 0.00023 0.000001000.00000 61 D15 0.01623 0.00717 0.000001000.00000 62 D16 0.05556 0.07300 0.000001000.00000 63 D17 0.16517 0.03854 0.000001000.00000 64 D18 -0.00558 -0.05110 0.000001000.00000 65 D19 0.05415 0.05519 0.000001000.00000 66 D20 0.16376 0.02073 0.000001000.00000 67 D21 -0.00699 -0.06891 0.000001000.00000 68 D22 -0.00001 0.00020 0.000001000.00000 69 D23 -0.00325 -0.04718 0.000001000.00000 70 D24 0.01298 -0.05232 0.000001000.00000 71 D25 -0.01299 0.05272 0.000001000.00000 72 D26 -0.01623 0.00534 0.000001000.00000 73 D27 0.00000 0.00020 0.000001000.00000 74 D28 0.00324 0.04760 0.000001000.00000 75 D29 0.00000 0.00022 0.000001000.00000 76 D30 0.01623 -0.00492 0.000001000.00000 77 D31 -0.05558 -0.07319 0.000001000.00000 78 D32 -0.05416 -0.05536 0.000001000.00000 79 D33 0.00557 0.05092 0.000001000.00000 80 D34 0.00699 0.06875 0.000001000.00000 81 D35 -0.16518 -0.03870 0.000001000.00000 82 D36 -0.16376 -0.02088 0.000001000.00000 83 D37 -0.05541 -0.02758 0.000001000.00000 84 D38 0.00572 0.09512 0.000001000.00000 85 D39 -0.16506 -0.07150 0.000001000.00000 86 D40 -0.05407 -0.04517 0.000001000.00000 87 D41 0.00705 0.07753 0.000001000.00000 88 D42 -0.16373 -0.08909 0.000001000.00000 RFO step: Lambda0=4.036751697D-09 Lambda=-4.71333407D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034825 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00016 -0.00016 2.61054 R2 4.04380 0.00004 0.00000 -0.00059 -0.00059 4.04321 R3 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02997 0.00002 0.00000 0.00008 0.00008 2.03005 R5 2.61066 -0.00007 0.00000 -0.00018 -0.00018 2.61047 R6 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R7 4.04392 0.00001 0.00000 -0.00058 -0.00058 4.04334 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03006 R10 2.61067 -0.00007 0.00000 -0.00019 -0.00019 2.61048 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R13 2.61069 -0.00009 0.00000 -0.00016 -0.00016 2.61054 R14 2.03408 -0.00003 0.00000 -0.00003 -0.00003 2.03405 R15 2.02998 0.00002 0.00000 0.00008 0.00008 2.03005 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80442 0.00000 0.00000 0.00012 0.00012 1.80454 A2 2.08820 -0.00001 0.00000 -0.00013 -0.00013 2.08807 A3 2.07452 0.00000 0.00000 -0.00016 -0.00016 2.07436 A4 1.76343 0.00004 0.00000 0.00047 0.00047 1.76390 A5 1.59519 0.00000 0.00000 0.00009 0.00009 1.59528 A6 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A7 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A8 2.05011 -0.00002 0.00000 -0.00021 -0.00021 2.04990 A9 2.05023 -0.00002 0.00000 -0.00029 -0.00029 2.04993 A10 1.80438 0.00000 0.00000 0.00013 0.00013 1.80451 A11 2.08847 -0.00002 0.00000 -0.00031 -0.00031 2.08816 A12 2.07409 0.00001 0.00000 0.00013 0.00013 2.07422 A13 1.76439 0.00000 0.00000 -0.00011 -0.00011 1.76428 A14 1.59495 0.00000 0.00000 0.00028 0.00028 1.59523 A15 2.00148 0.00001 0.00000 0.00004 0.00004 2.00153 A16 1.80440 0.00000 0.00000 0.00012 0.00012 1.80452 A17 1.59491 0.00000 0.00000 0.00030 0.00030 1.59521 A18 1.76443 0.00000 0.00000 -0.00012 -0.00012 1.76431 A19 2.07412 0.00001 0.00000 0.00012 0.00012 2.07424 A20 2.08844 -0.00002 0.00000 -0.00030 -0.00030 2.08814 A21 2.00148 0.00001 0.00000 0.00004 0.00004 2.00152 A22 2.12353 0.00004 0.00000 0.00008 0.00008 2.12361 A23 2.05023 -0.00002 0.00000 -0.00030 -0.00030 2.04993 A24 2.05011 -0.00002 0.00000 -0.00020 -0.00020 2.04991 A25 1.80440 0.00000 0.00000 0.00013 0.00013 1.80453 A26 1.59523 0.00000 0.00000 0.00008 0.00008 1.59531 A27 1.76338 0.00004 0.00000 0.00048 0.00048 1.76387 A28 2.07449 0.00000 0.00000 -0.00015 -0.00015 2.07434 A29 2.08823 -0.00001 0.00000 -0.00014 -0.00014 2.08809 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13025 -0.00002 0.00000 -0.00026 -0.00026 1.12999 D2 -1.63886 0.00001 0.00000 0.00107 0.00107 -1.63780 D3 3.07130 0.00002 0.00000 0.00035 0.00035 3.07166 D4 0.30219 0.00005 0.00000 0.00168 0.00168 0.30387 D5 -0.60102 -0.00001 0.00000 -0.00039 -0.00039 -0.60141 D6 2.91305 0.00002 0.00000 0.00094 0.00094 2.91399 D7 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00008 D8 -2.09665 0.00001 0.00000 0.00001 0.00001 -2.09664 D9 2.17073 0.00000 0.00000 0.00000 0.00000 2.17073 D10 -2.17036 0.00000 0.00000 -0.00021 -0.00021 -2.17057 D11 2.01599 0.00001 0.00000 -0.00010 -0.00010 2.01590 D12 0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00008 D13 2.09703 -0.00001 0.00000 -0.00023 -0.00023 2.09680 D14 0.00020 0.00000 0.00000 -0.00011 -0.00011 0.00009 D15 -2.01560 -0.00001 0.00000 -0.00013 -0.00013 -2.01573 D16 -1.13041 0.00002 0.00000 0.00036 0.00036 -1.13005 D17 -3.07277 0.00003 0.00000 0.00055 0.00055 -3.07221 D18 0.60041 0.00002 0.00000 0.00082 0.00082 0.60123 D19 1.63868 -0.00001 0.00000 -0.00095 -0.00095 1.63773 D20 -0.30368 0.00000 0.00000 -0.00076 -0.00076 -0.30443 D21 -2.91369 -0.00001 0.00000 -0.00049 -0.00049 -2.91418 D22 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00008 D23 2.09652 0.00001 0.00000 0.00013 0.00013 2.09665 D24 -2.17104 0.00002 0.00000 0.00022 0.00022 -2.17082 D25 2.17142 -0.00003 0.00000 -0.00044 -0.00044 2.17098 D26 -2.01542 -0.00001 0.00000 -0.00021 -0.00021 -2.01563 D27 0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00008 D28 -2.09614 -0.00002 0.00000 -0.00035 -0.00035 -2.09649 D29 0.00020 0.00000 0.00000 -0.00012 -0.00012 0.00009 D30 2.01582 0.00001 0.00000 -0.00002 -0.00002 2.01580 D31 1.13024 -0.00002 0.00000 -0.00026 -0.00026 1.12998 D32 -1.63885 0.00001 0.00000 0.00105 0.00105 -1.63780 D33 -0.60055 -0.00002 0.00000 -0.00072 -0.00072 -0.60128 D34 2.91354 0.00001 0.00000 0.00059 0.00059 2.91413 D35 3.07265 -0.00003 0.00000 -0.00047 -0.00047 3.07218 D36 0.30356 0.00000 0.00000 0.00084 0.00084 0.30440 D37 -1.13042 0.00002 0.00000 0.00036 0.00036 -1.13006 D38 0.60088 0.00001 0.00000 0.00048 0.00048 0.60136 D39 -3.07142 -0.00002 0.00000 -0.00027 -0.00027 -3.07169 D40 1.63869 -0.00001 0.00000 -0.00097 -0.00097 1.63772 D41 -2.91319 -0.00002 0.00000 -0.00085 -0.00085 -2.91404 D42 -0.30231 -0.00005 0.00000 -0.00160 -0.00160 -0.30391 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.336396D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 3.3639 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5482 3.3639 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3857 60.9928 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6449 121.8653 112.9033 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8615 121.6586 113.0492 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0369 98.0325 111.4211 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3977 112.0028 112.9208 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6893 116.4756 106.6515 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 125.299 125.2992 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4629 118.9767 115.7197 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4693 115.7199 118.9767 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3833 100.0 60.9917 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6608 112.9032 121.8652 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8364 113.0492 121.6586 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0921 111.4211 98.0329 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.384 112.9209 112.0039 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6766 106.6516 116.4757 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3845 100.0 60.9928 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3816 112.9208 112.0028 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0945 111.4211 98.0325 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8381 113.0492 121.6586 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6588 112.9033 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6764 106.6515 116.4756 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 125.2992 125.299 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4694 115.7197 118.9767 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4629 118.9767 115.7199 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3845 60.9917 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4001 112.0039 112.9208 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0345 98.0329 111.4211 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8598 121.6586 113.0492 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6469 121.8652 112.9032 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6895 116.4757 106.6516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7584 98.5858 118.588 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9 -80.6158 -60.6375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9727 179.5801 -122.9166 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3142 0.3785 57.8579 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4361 -0.7016 -1.7302 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9054 -179.9032 179.0443 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0104 -0.0003 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1292 -115.0384 -120.4111 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3739 122.0982 119.5828 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3525 -122.0991 -119.5828 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.508 122.8629 120.0061 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0111 -0.0005 -0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1512 115.0383 120.4111 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0116 0.0003 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4853 -122.8631 -120.0061 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7676 -118.5858 -98.5869 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0565 122.9189 -179.5811 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.401 1.7324 0.7013 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8895 60.6389 80.6155 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3994 -57.8564 -0.3787 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9419 -179.0429 179.9037 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0103 0.0 -0.0003 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1219 120.4111 115.0383 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3917 -119.5828 -122.0991 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4131 119.5828 122.0982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4753 -120.0061 -122.8631 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.011 -0.0001 -0.0005 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1 -120.4111 -115.0384 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0116 0.0 0.0003 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4979 120.0061 122.8629 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7579 118.588 98.5858 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8992 -60.6375 -80.6158 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4091 -1.7302 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9338 179.0443 -179.9032 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0497 -122.9166 179.5801 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3926 57.8579 0.3785 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7682 -98.5869 -118.5858 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4279 0.7013 1.7324 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9795 -179.5811 122.9189 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8902 80.6155 60.6389 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9137 179.9037 -179.0429 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3211 -0.3787 -57.8564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886560 -2.114100 -1.605991 2 6 0 0.610347 -0.782763 -1.850650 3 6 0 0.682601 0.168503 -0.851442 4 6 0 -0.866447 -0.417804 0.503580 5 6 0 -1.401506 -1.544436 -0.090530 6 6 0 -0.662210 -2.700447 -0.250770 7 1 0 0.757640 -2.836211 -2.390384 8 1 0 0.012258 -0.550561 -2.714936 9 1 0 -2.257306 -1.409946 -0.729385 10 1 0 0.058777 -2.963193 0.500951 11 1 0 -1.088574 -3.535348 -0.774689 12 1 0 1.645517 -2.362678 -0.887566 13 1 0 0.399896 1.182942 -1.061983 14 1 0 1.428743 0.060462 -0.086185 15 1 0 -0.157865 -0.539843 1.301725 16 1 0 -1.448412 0.483337 0.554565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412720 1.381500 0.000000 4 C 3.225018 2.802947 2.139951 0.000000 5 C 2.802925 2.779518 2.802972 1.381505 0.000000 6 C 2.139887 2.802950 3.224934 2.412720 1.381520 7 H 1.073935 2.128299 3.376726 4.106261 3.408801 8 H 2.106850 1.076391 2.106899 3.338951 3.142297 9 H 3.338887 3.142296 3.339080 2.106903 1.076391 10 H 2.417724 3.254003 3.467801 2.708330 2.120176 11 H 2.571413 3.408921 4.106271 3.376743 2.128316 12 H 1.074216 2.120197 2.708392 3.468109 3.254095 13 H 3.376873 2.128446 1.073935 2.572354 3.409893 14 H 2.707857 2.119938 1.074252 2.417531 3.253618 15 H 3.467552 3.253709 2.417491 1.074251 2.119958 16 H 4.106918 3.409774 2.572391 1.073936 2.128429 6 7 8 9 10 6 C 0.000000 7 H 2.571450 0.000000 8 H 3.339016 2.425927 0.000000 9 H 2.106845 3.725997 3.135583 0.000000 10 H 1.074217 2.977306 4.020558 3.048040 0.000000 11 H 1.073935 2.551033 3.726304 2.425968 1.808599 12 H 2.417685 1.808596 3.048045 4.020541 2.192337 13 H 4.106927 4.248085 2.426427 3.727521 4.444049 14 H 3.467246 3.761705 3.047968 4.020294 3.371058 15 H 2.707917 4.443323 4.020276 3.047973 2.561406 16 H 3.376856 4.955683 3.727216 2.426387 3.762056 11 12 13 14 15 11 H 0.000000 12 H 2.977104 0.000000 13 H 4.955839 3.762102 0.000000 14 H 4.443059 2.561407 1.808499 0.000000 15 H 3.761750 3.371632 2.977617 2.191799 0.000000 16 H 4.248085 4.444315 2.553218 2.977819 1.808495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070046 1.206273 0.178350 2 6 0 -1.389759 -0.000139 -0.414069 3 6 0 -1.069873 -1.206447 0.178416 4 6 0 1.070078 -1.206322 0.178247 5 6 0 1.389759 0.000128 -0.414070 6 6 0 1.069841 1.206398 0.178519 7 1 0 -1.275653 2.123824 -0.340460 8 1 0 -1.567792 -0.000124 -1.475635 9 1 0 1.567791 0.000323 -1.475636 10 1 0 1.096000 1.280862 1.249833 11 1 0 1.275380 2.124080 -0.340085 12 1 0 -1.096338 1.280952 1.249645 13 1 0 -1.276472 -2.124261 -0.339534 14 1 0 -1.095731 -1.280456 1.249803 15 1 0 1.096068 -1.280544 1.249616 16 1 0 1.276746 -2.124005 -0.339908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349063 3.7587313 2.3802588 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63441 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342203 0.439272 -0.105840 -0.020012 -0.033006 0.081100 2 C 0.439272 5.281998 0.439220 -0.032994 -0.086042 -0.033005 3 C -0.105840 0.439220 5.342090 0.081186 -0.032993 -0.020012 4 C -0.020012 -0.032994 0.081186 5.342097 0.439222 -0.105840 5 C -0.033006 -0.086042 -0.032993 0.439222 5.281998 0.439271 6 C 0.081100 -0.033005 -0.020012 -0.105840 0.439271 5.342196 7 H 0.392446 -0.044217 0.003246 0.000120 0.000419 -0.009505 8 H -0.043427 0.407739 -0.043418 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043417 0.407739 -0.043428 10 H -0.016282 -0.000076 0.000331 0.000913 -0.054286 0.395205 11 H -0.009507 0.000419 0.000120 0.003246 -0.044213 0.392445 12 H 0.395204 -0.054281 0.000912 0.000331 -0.000077 -0.016281 13 H 0.003244 -0.044180 0.392447 -0.009487 0.000416 0.000120 14 H 0.000913 -0.054345 0.395203 -0.016303 -0.000075 0.000334 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054340 0.000913 16 H 0.000120 0.000416 -0.009485 0.392448 -0.044184 0.003244 7 8 9 10 11 12 1 C 0.392446 -0.043427 0.000475 -0.016282 -0.009507 0.395204 2 C -0.044217 0.407739 -0.000296 -0.000076 0.000419 -0.054281 3 C 0.003246 -0.043418 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043417 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054286 -0.044213 -0.000077 6 C -0.009505 0.000475 -0.043428 0.395205 0.392445 -0.016281 7 H 0.468329 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469639 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469639 0.002370 -0.002364 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477361 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002364 -0.023481 0.468323 0.000226 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000226 0.477353 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044180 -0.054345 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016303 -0.009485 4 C -0.009487 -0.016303 0.395202 0.392448 5 C 0.000416 -0.000075 -0.054340 -0.044184 6 C 0.000120 0.000334 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468315 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477495 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477487 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468321 Mulliken charges: 1 1 C -0.427237 2 C -0.219554 3 C -0.427176 4 C -0.427182 5 C -0.219554 6 C -0.427232 7 H 0.214963 8 H 0.208788 9 H 0.208788 10 H 0.217659 11 H 0.214968 12 H 0.217665 13 H 0.214935 14 H 0.217615 15 H 0.217621 16 H 0.214930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005391 2 C -0.010766 3 C 0.005374 4 C 0.005370 5 C -0.010766 6 C 0.005396 Electronic spatial extent (au): = 587.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8218 YY= -35.7144 ZZ= -36.1432 XY= -0.0005 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9287 YY= 3.1787 ZZ= 2.7499 XY= -0.0005 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2547 XZZ= 0.0000 YZZ= 0.0051 YYZ= -1.4196 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1625 YYYY= -307.7438 ZZZZ= -89.1463 XXXY= -0.0037 XXXZ= 0.0000 YYYX= 0.0007 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0019 XXYY= -116.4775 XXZZ= -75.9878 YYZZ= -68.2376 XXYZ= 0.0054 YYXZ= 0.0000 ZZXY= -0.0014 N-N= 2.288300114236D+02 E-N=-9.960052391587D+02 KE= 2.312128721290D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RHF|3-21G|C6H10|HW2413|26-Nov-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,0.8865602622,-2.1140998357,-1.6059909284|C ,0.6103465896,-0.7827631675,-1.8506496298|C,0.6826010191,0.1685026864, -0.8514421133|C,-0.8664466544,-0.4178041305,0.5035804016|C,-1.40150645 18,-1.5444363934,-0.0905295716|C,-0.6622104814,-2.7004470894,-0.250770 0312|H,0.7576402313,-2.8362113706,-2.390383635|H,0.012258445,-0.550561 4047,-2.7149359194|H,-2.2573064472,-1.40994567,-0.7293851738|H,0.05877 66299,-2.9631934318,0.5009512926|H,-1.0885741002,-3.5353476276,-0.7746 888443|H,1.6455165453,-2.3626775535,-0.8875655303|H,0.3998964649,1.182 9420961,-1.0619834543|H,1.4287425416,0.0604623939,-0.0861853649|H,-0.1 578650438,-0.5398427102,1.3017245279|H,-1.4484124701,0.4833366784,0.55 45651543||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6028022|RMSD=2.06 5e-009|RMSF=4.140e-005|Dipole=0.0427051,-0.0110387,0.044036|Quadrupole =-1.3336975,1.8453659,-0.5116684,-1.3049105,2.9491324,1.2140524|PG=C01 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:36:58 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8865602622,-2.1140998357,-1.6059909284 C,0,0.6103465896,-0.7827631675,-1.8506496298 C,0,0.6826010191,0.1685026864,-0.8514421133 C,0,-0.8664466544,-0.4178041305,0.5035804016 C,0,-1.4015064518,-1.5444363934,-0.0905295716 C,0,-0.6622104814,-2.7004470894,-0.2507700312 H,0,0.7576402313,-2.8362113706,-2.390383635 H,0,0.012258445,-0.5505614047,-2.7149359194 H,0,-2.2573064472,-1.40994567,-0.7293851738 H,0,0.0587766299,-2.9631934318,0.5009512926 H,0,-1.0885741002,-3.5353476276,-0.7746888443 H,0,1.6455165453,-2.3626775535,-0.8875655303 H,0,0.3998964649,1.1829420961,-1.0619834543 H,0,1.4287425416,0.0604623939,-0.0861853649 H,0,-0.1578650438,-0.5398427102,1.3017245279 H,0,-1.4484124701,0.4833366784,0.5545651543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3857 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6449 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8615 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0369 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3977 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6893 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6693 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4629 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4693 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3833 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6608 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8364 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0921 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.384 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6766 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3845 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3816 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0945 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8381 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6588 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6764 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6693 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4694 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4629 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3845 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4001 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0345 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8598 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6469 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6895 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7584 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9727 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3142 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4361 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9054 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0104 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1292 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3739 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3525 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.508 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0111 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1512 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0116 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4853 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7676 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0565 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.401 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8895 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3994 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9419 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0103 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1219 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3917 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4131 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4753 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.011 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0116 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4979 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7579 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8992 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4091 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9338 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0497 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3926 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7682 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4279 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9795 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8902 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9137 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3211 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886560 -2.114100 -1.605991 2 6 0 0.610347 -0.782763 -1.850650 3 6 0 0.682601 0.168503 -0.851442 4 6 0 -0.866447 -0.417804 0.503580 5 6 0 -1.401506 -1.544436 -0.090530 6 6 0 -0.662210 -2.700447 -0.250770 7 1 0 0.757640 -2.836211 -2.390384 8 1 0 0.012258 -0.550561 -2.714936 9 1 0 -2.257306 -1.409946 -0.729385 10 1 0 0.058777 -2.963193 0.500951 11 1 0 -1.088574 -3.535348 -0.774689 12 1 0 1.645517 -2.362678 -0.887566 13 1 0 0.399896 1.182942 -1.061983 14 1 0 1.428743 0.060462 -0.086185 15 1 0 -0.157865 -0.539843 1.301725 16 1 0 -1.448412 0.483337 0.554565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381524 0.000000 3 C 2.412720 1.381500 0.000000 4 C 3.225018 2.802947 2.139951 0.000000 5 C 2.802925 2.779518 2.802972 1.381505 0.000000 6 C 2.139887 2.802950 3.224934 2.412720 1.381520 7 H 1.073935 2.128299 3.376726 4.106261 3.408801 8 H 2.106850 1.076391 2.106899 3.338951 3.142297 9 H 3.338887 3.142296 3.339080 2.106903 1.076391 10 H 2.417724 3.254003 3.467801 2.708330 2.120176 11 H 2.571413 3.408921 4.106271 3.376743 2.128316 12 H 1.074216 2.120197 2.708392 3.468109 3.254095 13 H 3.376873 2.128446 1.073935 2.572354 3.409893 14 H 2.707857 2.119938 1.074252 2.417531 3.253618 15 H 3.467552 3.253709 2.417491 1.074251 2.119958 16 H 4.106918 3.409774 2.572391 1.073936 2.128429 6 7 8 9 10 6 C 0.000000 7 H 2.571450 0.000000 8 H 3.339016 2.425927 0.000000 9 H 2.106845 3.725997 3.135583 0.000000 10 H 1.074217 2.977306 4.020558 3.048040 0.000000 11 H 1.073935 2.551033 3.726304 2.425968 1.808599 12 H 2.417685 1.808596 3.048045 4.020541 2.192337 13 H 4.106927 4.248085 2.426427 3.727521 4.444049 14 H 3.467246 3.761705 3.047968 4.020294 3.371058 15 H 2.707917 4.443323 4.020276 3.047973 2.561406 16 H 3.376856 4.955683 3.727216 2.426387 3.762056 11 12 13 14 15 11 H 0.000000 12 H 2.977104 0.000000 13 H 4.955839 3.762102 0.000000 14 H 4.443059 2.561407 1.808499 0.000000 15 H 3.761750 3.371632 2.977617 2.191799 0.000000 16 H 4.248085 4.444315 2.553218 2.977819 1.808495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070046 1.206273 0.178350 2 6 0 -1.389759 -0.000139 -0.414069 3 6 0 -1.069873 -1.206447 0.178416 4 6 0 1.070078 -1.206322 0.178247 5 6 0 1.389759 0.000128 -0.414070 6 6 0 1.069841 1.206398 0.178519 7 1 0 -1.275653 2.123824 -0.340460 8 1 0 -1.567792 -0.000124 -1.475635 9 1 0 1.567791 0.000323 -1.475636 10 1 0 1.096000 1.280862 1.249833 11 1 0 1.275380 2.124080 -0.340085 12 1 0 -1.096338 1.280952 1.249645 13 1 0 -1.276472 -2.124261 -0.339534 14 1 0 -1.095731 -1.280456 1.249803 15 1 0 1.096068 -1.280544 1.249616 16 1 0 1.276746 -2.124005 -0.339908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349063 3.7587313 2.3802588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8300114236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\boat-ts-qst2-try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802228 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.23D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.06D-14 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87849 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52295 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63441 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342203 0.439272 -0.105840 -0.020012 -0.033006 0.081100 2 C 0.439272 5.281998 0.439220 -0.032994 -0.086042 -0.033005 3 C -0.105840 0.439220 5.342090 0.081186 -0.032993 -0.020012 4 C -0.020012 -0.032994 0.081186 5.342097 0.439222 -0.105840 5 C -0.033006 -0.086042 -0.032993 0.439222 5.281998 0.439271 6 C 0.081100 -0.033005 -0.020012 -0.105840 0.439271 5.342196 7 H 0.392446 -0.044217 0.003246 0.000120 0.000419 -0.009505 8 H -0.043427 0.407739 -0.043418 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043417 0.407739 -0.043428 10 H -0.016282 -0.000076 0.000331 0.000913 -0.054286 0.395205 11 H -0.009507 0.000419 0.000120 0.003246 -0.044213 0.392445 12 H 0.395204 -0.054281 0.000912 0.000331 -0.000077 -0.016281 13 H 0.003244 -0.044180 0.392447 -0.009487 0.000416 0.000120 14 H 0.000913 -0.054345 0.395203 -0.016303 -0.000075 0.000334 15 H 0.000333 -0.000075 -0.016303 0.395202 -0.054340 0.000913 16 H 0.000120 0.000416 -0.009485 0.392448 -0.044184 0.003244 7 8 9 10 11 12 1 C 0.392446 -0.043427 0.000475 -0.016282 -0.009507 0.395204 2 C -0.044217 0.407739 -0.000296 -0.000076 0.000419 -0.054281 3 C 0.003246 -0.043418 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043417 0.000913 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054286 -0.044213 -0.000077 6 C -0.009505 0.000475 -0.043428 0.395205 0.392445 -0.016281 7 H 0.468329 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469639 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469639 0.002370 -0.002364 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477361 -0.023481 -0.001577 11 H -0.000082 -0.000007 -0.002364 -0.023481 0.468323 0.000226 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000226 0.477353 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044180 -0.054345 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016303 -0.009485 4 C -0.009487 -0.016303 0.395202 0.392448 5 C 0.000416 -0.000075 -0.054340 -0.044184 6 C 0.000120 0.000334 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468315 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477495 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477487 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468321 Mulliken charges: 1 1 C -0.427237 2 C -0.219554 3 C -0.427176 4 C -0.427182 5 C -0.219554 6 C -0.427232 7 H 0.214963 8 H 0.208788 9 H 0.208788 10 H 0.217659 11 H 0.214968 12 H 0.217665 13 H 0.214935 14 H 0.217615 15 H 0.217621 16 H 0.214930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005391 2 C -0.010766 3 C 0.005374 4 C 0.005370 5 C -0.010766 6 C 0.005396 APT charges: 1 1 C 0.064210 2 C -0.168814 3 C 0.064401 4 C 0.064371 5 C -0.168814 6 C 0.064240 7 H 0.004962 8 H 0.022933 9 H 0.022933 10 H 0.003727 11 H 0.004972 12 H 0.003735 13 H 0.004923 14 H 0.003650 15 H 0.003658 16 H 0.004913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072907 2 C -0.145881 3 C 0.072974 4 C 0.072942 5 C -0.145881 6 C 0.072938 Electronic spatial extent (au): = 587.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8218 YY= -35.7144 ZZ= -36.1432 XY= -0.0005 XZ= 0.0000 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9287 YY= 3.1787 ZZ= 2.7499 XY= -0.0005 XZ= 0.0000 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 1.4130 XYY= 0.0000 XXY= -0.0095 XXZ= -2.2547 XZZ= 0.0000 YZZ= 0.0051 YYZ= -1.4196 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1625 YYYY= -307.7438 ZZZZ= -89.1463 XXXY= -0.0037 XXXZ= 0.0000 YYYX= 0.0007 YYYZ= -0.0039 ZZZX= 0.0000 ZZZY= 0.0019 XXYY= -116.4775 XXZZ= -75.9878 YYZZ= -68.2376 XXYZ= 0.0054 YYXZ= 0.0000 ZZXY= -0.0014 N-N= 2.288300114236D+02 E-N=-9.960052391539D+02 KE= 2.312128721264D+02 Exact polarizability: 63.747 -0.001 74.240 0.000 0.000 50.332 Approx polarizability: 59.553 -0.002 74.161 0.000 0.002 47.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2235 -1.5626 -0.0006 -0.0002 0.0005 4.2608 Low frequencies --- 7.8475 155.3811 382.0874 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2425495 1.1554373 0.3269401 Diagonal vibrational hyperpolarizability: 0.0000330 0.0140623 -0.5465203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.2235 155.3810 382.0874 Red. masses -- 8.4474 2.2247 5.3922 Frc consts -- 3.5137 0.0316 0.4638 IR Inten -- 1.6114 0.0000 0.0605 Raman Activ -- 27.0424 0.1945 42.0995 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2670 442.0188 459.4152 Red. masses -- 4.5464 2.1410 2.1543 Frc consts -- 0.4185 0.2465 0.2679 IR Inten -- 0.0000 12.1920 0.0036 Raman Activ -- 21.0870 18.1850 1.7882 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.8636 494.3132 858.5546 Red. masses -- 1.7178 1.8143 1.4368 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7786 0.0418 0.1414 Raman Activ -- 0.6400 8.2096 5.1447 Depolar (P) -- 0.7500 0.1988 0.7303 Depolar (U) -- 0.8571 0.3316 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.02 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 -0.04 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.08 -0.02 0.00 0.03 -0.02 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.37 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.22 -0.08 -0.01 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.37 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.39 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.20 0.07 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.20 0.07 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 865.3410 872.1689 886.1053 Red. masses -- 1.2610 1.4578 1.0880 Frc consts -- 0.5563 0.6534 0.5033 IR Inten -- 15.7678 71.8094 7.4843 Raman Activ -- 1.1293 6.2379 0.6321 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.30 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.01 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.30 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 13 1 0.28 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.38 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.38 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 16 1 -0.28 -0.06 0.05 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2134 1085.1652 1105.7653 Red. masses -- 1.2296 1.0422 1.8291 Frc consts -- 0.6975 0.7231 1.3177 IR Inten -- 0.0000 0.0000 2.6386 Raman Activ -- 0.7754 3.8299 7.1571 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2438 1131.0133 1160.6389 Red. masses -- 1.0766 1.9142 1.2594 Frc consts -- 0.7946 1.4427 0.9996 IR Inten -- 0.2039 26.3806 0.1532 Raman Activ -- 0.0001 0.1120 19.3103 Depolar (P) -- 0.7406 0.7500 0.3199 Depolar (U) -- 0.8510 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5323 1188.1452 1198.1496 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9722 1.0135 1.0458 IR Inten -- 31.5834 0.0000 0.0002 Raman Activ -- 2.9820 5.4065 6.9304 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4629 1396.2958 1403.0648 Red. masses -- 1.2706 1.4490 2.0929 Frc consts -- 1.1114 1.6644 2.4275 IR Inten -- 20.4080 3.5280 2.1034 Raman Activ -- 3.2366 7.0405 2.6149 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6451 1423.3290 1582.8928 Red. masses -- 1.8756 1.3474 1.3357 Frc consts -- 2.2209 1.6082 1.9718 IR Inten -- 0.1045 0.0000 10.4145 Raman Activ -- 9.9328 8.8689 0.0166 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0950 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.05 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.03 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.6877 1671.4127 1686.9556 Red. masses -- 1.1986 1.2689 1.4799 Frc consts -- 1.8072 2.0885 2.4814 IR Inten -- 0.0000 0.5768 0.7300 Raman Activ -- 9.3519 3.5416 22.4024 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.03 2 6 0.00 0.08 0.00 0.02 0.00 0.03 -0.01 -0.09 -0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.05 -0.01 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.05 -0.01 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.01 -0.09 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.01 0.09 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.05 -0.12 -0.36 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.23 -0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.11 -0.42 0.07 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.05 -0.12 -0.36 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.11 -0.42 0.07 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.02 0.16 14 1 -0.05 -0.26 -0.03 -0.04 -0.32 -0.06 -0.07 -0.22 -0.03 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.07 -0.22 -0.03 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.02 0.16 31 32 33 A A A Frequencies -- 1687.1586 1747.3261 3301.9272 Red. masses -- 1.2578 2.8504 1.0714 Frc consts -- 2.1095 5.1276 6.8821 IR Inten -- 7.8112 0.0000 0.4885 Raman Activ -- 11.5671 22.2110 20.8895 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.02 0.12 0.03 0.00 0.02 0.00 2 6 0.02 -0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.08 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 0.08 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 -0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.04 -0.03 0.02 -0.12 -0.03 0.00 -0.02 0.00 7 1 0.03 0.13 0.25 0.01 0.00 -0.20 0.04 -0.20 0.12 8 1 0.00 0.06 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 0.06 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.04 0.22 -0.05 0.01 0.30 -0.07 0.00 0.01 0.17 11 1 -0.03 0.13 0.25 0.01 0.00 0.20 0.04 0.20 -0.12 12 1 -0.04 0.22 -0.05 0.01 -0.30 0.07 0.00 -0.01 -0.17 13 1 0.00 -0.17 0.39 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.09 -0.40 -0.07 -0.02 -0.30 -0.07 0.00 0.01 -0.20 15 1 0.09 -0.40 -0.07 -0.02 0.30 0.07 0.00 -0.01 0.20 16 1 0.00 -0.17 0.39 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.9202 3307.1649 3308.9657 Red. masses -- 1.0590 1.0817 1.0749 Frc consts -- 6.8067 6.9704 6.9345 IR Inten -- 0.0135 27.3932 30.9806 Raman Activ -- 26.9810 77.9580 2.0215 Depolar (P) -- 0.7500 0.6979 0.7500 Depolar (U) -- 0.8571 0.8221 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.27 0.16 -0.03 0.15 -0.09 0.03 -0.18 0.10 8 1 0.00 0.00 -0.03 0.11 0.00 0.64 0.07 0.00 0.40 9 1 0.00 0.00 0.03 -0.11 0.00 0.64 0.07 0.00 -0.40 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.36 11 1 0.05 0.27 -0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.36 13 1 -0.05 -0.25 -0.15 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.25 0.15 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5520 3324.6712 3379.8079 Red. masses -- 1.0557 1.0643 1.1151 Frc consts -- 6.8458 6.9313 7.5046 IR Inten -- 30.9437 1.1418 0.0012 Raman Activ -- 0.3277 361.5525 23.4658 Depolar (P) -- 0.6001 0.0783 0.7500 Depolar (U) -- 0.7501 0.1453 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.06 -0.27 0.16 -0.07 0.33 -0.18 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 11 1 0.06 0.29 -0.17 -0.06 -0.27 0.16 -0.07 -0.33 0.18 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.35 0.19 14 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.35 -0.19 40 41 42 A A A Frequencies -- 3383.9028 3396.8661 3403.6906 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5732 7.6031 IR Inten -- 1.5665 12.5505 40.0652 Raman Activ -- 36.0282 91.9704 97.7894 Depolar (P) -- 0.7500 0.7499 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 0.33 -0.19 0.07 -0.31 0.17 -0.06 0.31 -0.17 8 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 0.03 0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 11 1 -0.07 -0.33 0.19 -0.07 -0.31 0.17 0.06 0.31 -0.17 12 1 0.00 -0.03 -0.31 0.00 0.03 0.33 0.00 -0.03 -0.35 13 1 -0.07 -0.32 -0.18 -0.07 -0.32 -0.18 -0.06 -0.30 -0.16 14 1 0.00 0.03 -0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 15 1 0.00 -0.03 0.29 0.00 0.03 -0.34 0.00 0.03 -0.33 16 1 -0.07 0.32 0.18 0.07 -0.32 -0.18 0.06 -0.30 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96660 480.14637 758.21219 X 1.00000 -0.00004 0.00000 Y 0.00004 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53491 3.75873 2.38026 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.8 (Joules/Mol) 95.30109 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.56 549.74 568.70 635.97 661.00 (Kelvin) 661.64 711.21 1235.27 1245.03 1254.85 1274.91 1411.75 1561.31 1590.95 1610.34 1627.27 1669.90 1672.62 1709.47 1723.87 1753.09 2008.96 2018.69 2039.67 2047.85 2277.43 2301.59 2404.79 2427.15 2427.44 2514.01 4750.73 4752.16 4758.27 4760.86 4773.21 4783.45 4862.78 4868.68 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157500 Thermal correction to Enthalpy= 0.158444 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.055 15.598 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257899D-56 -56.588551 -130.299954 Total V=0 0.185161D+14 13.267550 30.549662 Vib (Bot) 0.647589D-69 -69.188700 -159.312870 Vib (Bot) 1 0.130292D+01 0.114917 0.264607 Vib (Bot) 2 0.472513D+00 -0.325586 -0.749690 Vib (Bot) 3 0.452483D+00 -0.344398 -0.793005 Vib (Bot) 4 0.390465D+00 -0.408417 -0.940416 Vib (Bot) 5 0.370406D+00 -0.431321 -0.993154 Vib (Bot) 6 0.369908D+00 -0.431906 -0.994501 Vib (Bot) 7 0.334162D+00 -0.476043 -1.096129 Vib (V=0) 0.464944D+01 0.667401 1.536747 Vib (V=0) 1 0.189556D+01 0.277738 0.639516 Vib (V=0) 2 0.118795D+01 0.074796 0.172225 Vib (V=0) 3 0.117434D+01 0.069796 0.160710 Vib (V=0) 4 0.113440D+01 0.054766 0.126104 Vib (V=0) 5 0.112225D+01 0.050091 0.115340 Vib (V=0) 6 0.112196D+01 0.049977 0.115076 Vib (V=0) 7 0.110139D+01 0.041939 0.096569 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099504 0.000060122 -0.000037013 2 6 0.000121853 -0.000012894 0.000007834 3 6 0.000020779 -0.000040574 -0.000025125 4 6 -0.000008304 -0.000051227 -0.000000675 5 6 0.000006385 -0.000054931 0.000109327 6 6 -0.000052623 0.000077468 -0.000077002 7 1 0.000043776 0.000023412 -0.000024411 8 1 -0.000029067 -0.000013175 0.000050504 9 1 0.000052907 0.000017661 -0.000021245 10 1 0.000012312 0.000006380 0.000012453 11 1 -0.000034740 -0.000004618 0.000042216 12 1 0.000007975 0.000006604 0.000017035 13 1 -0.000029489 -0.000015954 -0.000023266 14 1 0.000000572 0.000006729 0.000002204 15 1 -0.000000097 0.000004429 0.000002592 16 1 -0.000012734 -0.000009433 -0.000035426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121853 RMS 0.000041400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094223 RMS 0.000024236 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01700 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05486 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06915 0.07537 Eigenvalues --- 0.08521 0.08741 0.10157 0.13075 0.13197 Eigenvalues --- 0.14244 0.16300 0.22102 0.38543 0.38608 Eigenvalues --- 0.38959 0.39090 0.39277 0.39611 0.39768 Eigenvalues --- 0.39803 0.39882 0.40186 0.40264 0.48003 Eigenvalues --- 0.48482 0.57759 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.55524 -0.55503 0.15005 0.15005 -0.15005 R5 D6 D41 D34 D21 1 -0.15004 -0.11756 0.11754 0.11740 -0.11737 Angle between quadratic step and forces= 54.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040852 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 -0.00015 -0.00015 2.61055 R2 4.04380 0.00004 0.00000 0.00018 0.00018 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.02997 0.00002 0.00000 0.00006 0.00006 2.03003 R5 2.61066 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R6 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R7 4.04392 0.00001 0.00000 0.00006 0.00006 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61067 -0.00007 0.00000 -0.00011 -0.00011 2.61055 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61069 -0.00009 0.00000 -0.00014 -0.00014 2.61055 R14 2.03408 -0.00003 0.00000 -0.00004 -0.00004 2.03404 R15 2.02998 0.00002 0.00000 0.00006 0.00006 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08820 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A3 2.07452 0.00000 0.00000 -0.00014 -0.00014 2.07439 A4 1.76343 0.00004 0.00000 0.00063 0.00063 1.76406 A5 1.59519 0.00000 0.00000 -0.00007 -0.00007 1.59512 A6 2.00171 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A8 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A9 2.05023 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A10 1.80438 0.00000 0.00000 0.00004 0.00004 1.80442 A11 2.08847 -0.00002 0.00000 -0.00038 -0.00038 2.08810 A12 2.07409 0.00001 0.00000 0.00030 0.00030 2.07439 A13 1.76439 0.00000 0.00000 -0.00033 -0.00033 1.76406 A14 1.59495 0.00000 0.00000 0.00017 0.00017 1.59512 A15 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A16 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A17 1.59491 0.00000 0.00000 0.00021 0.00021 1.59512 A18 1.76443 0.00000 0.00000 -0.00037 -0.00037 1.76406 A19 2.07412 0.00001 0.00000 0.00027 0.00027 2.07439 A20 2.08844 -0.00002 0.00000 -0.00034 -0.00034 2.08810 A21 2.00148 0.00001 0.00000 0.00017 0.00017 2.00165 A22 2.12353 0.00004 0.00000 0.00026 0.00026 2.12379 A23 2.05023 -0.00002 0.00000 -0.00033 -0.00033 2.04989 A24 2.05011 -0.00002 0.00000 -0.00022 -0.00022 2.04989 A25 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A26 1.59523 0.00000 0.00000 -0.00011 -0.00011 1.59512 A27 1.76338 0.00004 0.00000 0.00068 0.00068 1.76406 A28 2.07449 0.00000 0.00000 -0.00011 -0.00011 2.07439 A29 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13025 -0.00002 0.00000 -0.00010 -0.00010 1.13015 D2 -1.63886 0.00001 0.00000 0.00086 0.00086 -1.63801 D3 3.07130 0.00002 0.00000 0.00064 0.00064 3.07194 D4 0.30219 0.00005 0.00000 0.00160 0.00160 0.30379 D5 -0.60102 -0.00001 0.00000 0.00003 0.00003 -0.60100 D6 2.91305 0.00002 0.00000 0.00099 0.00099 2.91404 D7 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D8 -2.09665 0.00001 0.00000 -0.00004 -0.00004 -2.09669 D9 2.17073 0.00000 0.00000 -0.00004 -0.00004 2.17070 D10 -2.17036 0.00000 0.00000 -0.00034 -0.00034 -2.17070 D11 2.01599 0.00001 0.00000 -0.00020 -0.00020 2.01580 D12 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D13 2.09703 -0.00001 0.00000 -0.00034 -0.00034 2.09669 D14 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D15 -2.01560 -0.00001 0.00000 -0.00020 -0.00020 -2.01580 D16 -1.13041 0.00002 0.00000 0.00026 0.00026 -1.13015 D17 -3.07277 0.00003 0.00000 0.00082 0.00082 -3.07194 D18 0.60041 0.00002 0.00000 0.00059 0.00059 0.60100 D19 1.63868 -0.00001 0.00000 -0.00068 -0.00068 1.63801 D20 -0.30368 0.00000 0.00000 -0.00011 -0.00011 -0.30379 D21 -2.91369 -0.00001 0.00000 -0.00035 -0.00035 -2.91404 D22 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D23 2.09652 0.00001 0.00000 0.00017 0.00017 2.09669 D24 -2.17104 0.00002 0.00000 0.00035 0.00035 -2.17070 D25 2.17142 -0.00003 0.00000 -0.00072 -0.00072 2.17070 D26 -2.01542 -0.00001 0.00000 -0.00037 -0.00037 -2.01580 D27 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D28 -2.09614 -0.00002 0.00000 -0.00055 -0.00055 -2.09669 D29 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D30 2.01582 0.00001 0.00000 -0.00002 -0.00002 2.01580 D31 1.13024 -0.00002 0.00000 -0.00009 -0.00009 1.13015 D32 -1.63885 0.00001 0.00000 0.00085 0.00085 -1.63801 D33 -0.60055 -0.00002 0.00000 -0.00044 -0.00044 -0.60100 D34 2.91354 0.00001 0.00000 0.00049 0.00049 2.91404 D35 3.07265 -0.00003 0.00000 -0.00070 -0.00070 3.07194 D36 0.30356 0.00000 0.00000 0.00023 0.00023 0.30379 D37 -1.13042 0.00002 0.00000 0.00027 0.00027 -1.13015 D38 0.60088 0.00001 0.00000 0.00012 0.00012 0.60100 D39 -3.07142 -0.00002 0.00000 -0.00052 -0.00052 -3.07194 D40 1.63869 -0.00001 0.00000 -0.00069 -0.00069 1.63801 D41 -2.91319 -0.00002 0.00000 -0.00084 -0.00084 -2.91404 D42 -0.30231 -0.00005 0.00000 -0.00148 -0.00148 -0.30379 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-2.624275D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3857 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6449 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8615 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0369 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3977 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6893 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6693 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4629 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4693 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3833 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6608 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8364 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0921 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.384 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6766 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3845 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3816 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0945 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8381 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6588 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6764 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6693 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4694 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4629 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3845 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.4001 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0345 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8598 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6469 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6895 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7584 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.9 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9727 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.3142 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4361 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9054 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0104 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1292 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3739 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3525 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.508 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0111 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1512 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0116 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4853 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7676 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0565 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.401 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8895 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3994 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9419 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0103 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1219 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3917 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4131 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4753 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.011 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0116 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4979 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7579 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8992 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4091 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9338 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0497 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3926 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7682 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4279 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9795 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8902 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9137 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RHF|3-21G|C6H10|HW2413|26-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.8865602622,-2.1140998357,-1.6059909284|C,0. 6103465896,-0.7827631675,-1.8506496298|C,0.6826010191,0.1685026864,-0. 8514421133|C,-0.8664466544,-0.4178041305,0.5035804016|C,-1.4015064518, -1.5444363934,-0.0905295716|C,-0.6622104814,-2.7004470894,-0.250770031 2|H,0.7576402313,-2.8362113706,-2.390383635|H,0.012258445,-0.550561404 7,-2.7149359194|H,-2.2573064472,-1.40994567,-0.7293851738|H,0.05877662 99,-2.9631934318,0.5009512926|H,-1.0885741002,-3.5353476276,-0.7746888 443|H,1.6455165453,-2.3626775535,-0.8875655303|H,0.3998964649,1.182942 0961,-1.0619834543|H,1.4287425416,0.0604623939,-0.0861853649|H,-0.1578 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:37:08 2015.